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des.ff
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des.ff
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# des.ff, version 2024/01/17
# Molecular force field for DES
# Agilio Padua
# contributors: K.Goloviznina, V. Piccoli
# questions to: [email protected]
#
# units: kJ/mol, A, deg
# bond and angle force constants are in the form k/2 (x - x0)^2
# use 'cons' to indicate constrained bonds and angles
# in improper dihedrals the central atom is the third in the list
#
# use with fftool to build input files for LAMMPS (or DLPOLY)
ATOMS
# typ m/u q/e pot pars
# side chain JPCB 108 (2004) 2038
C1 CT 12.011 -0.17 lj 3.50 0.27614
C1A CT 12.011 -0.17 lj 3.50 0.27614
C2 CT 12.011 0.01 lj 3.50 0.27614
CE CT 12.011 -0.05 lj 3.50 0.27614
CS CT 12.011 -0.12 lj 3.50 0.27614
CT CT 12.011 -0.18 lj 3.50 0.27614
CQ CT 12.011 -0.06 lj 3.50 0.27614
HC HC 1.008 0.06 lj 2.50 0.12552
H1 HC 1.008 0.13 lj 2.50 0.12552
# ammonium JPCB 108 (2004) 16893
N4 NT 14.007 0.12 lj 3.25 0.71128
N3 NT 14.007 0.03 lj 3.25 0.71128
H3 HN 1.008 0.31 lj 0.00 0.00000
# betaine - GHELPG (Vinicius)
N4B NT 14.007 0.340 lj 3.25 0.71128
# phosphonium OPLS-AA, JPCB 110 (2006) 19586
P3 PT 30.974 0.68 lj 3.74 0.83680
C1P CT 12.011 -0.31 lj 3.50 0.27614
C1B CT 12.011 -0.31 lj 3.50 0.27614
# chloride JPCB 108 (2004) 2038
#Cl Cl 35.453 -1.00 lj 3.65 0.83000
# chloride OPLS
Cl Cl 35.453 -1.00 lj 4.417 0.49283
# bromide JPCB 110 (2006) 19586
#Br Br 79.904 -1.00 lj 3.97 0.86000
# bromide OPLS
Br Br 79.904 -1.00 lj 4.624 0.37656
# alcohols OPLS-AA JACS 118 (1996) 11225; JPC 100 (1996) 18010
CTO CT 12.011 0.145 lj 3.50 0.27614
C2O CT 12.011 0.205 lj 3.50 0.27614
#H1O HC 1.008 0.040 lj 2.50 0.12552
OH OH 15.999 -0.683 lj 3.12 0.71128
HO HO 1.008 0.418 lj 0.00 0.00000
# cholinium same as OPLS-AA alcohols or ammonium
COL CT 12.011 0.275 lj 3.50 0.27614
OHC OH 15.999 -0.563 lj 3.12 0.71128
HOC HO 1.008 0.298 lj 0.00 0.00000
# urea
CU C 12.011 +0.142 lj 3.50 0.43932
OU O 15.999 -0.390 lj 2.96 0.87864
NU N 14.007 -0.542 lj 3.25 0.71128
HU H 1.008 0.333 lj 0.00 0.00000
# acetate, carboxylates OPLS-AA
O2 O2 15.999 -0.80 lj 2.96 0.87864
CO2 CO 12.011 0.70 lj 3.75 0.43932
CTA CT 12.011 -0.28 lj 3.50 0.27614
C2C CT 12.011 -0.22 lj 3.50 0.27614
C3C CT 12.011 -0.16 lj 3.50 0.27614
# carboxilic acid OPLS-AA JACS 118 (1996) 11225; JPC 100 (1996) 18010
# our charges for CX, HX
O3 O3 15.999 -0.44 lj 2.96 0.87864
OOH OH 15.999 -0.53 lj 3.00 0.71128
HOO HO 1.008 0.45 lj 0.00 0.00000
CX CT 12.011 -0.30 lj 3.50 0.27614
CXT CT 12.011 -0.36 lj 3.50 0.27614
# ketone OPLS-AA JACS 118 (1996) 11225; JPC 100 (1996) 18010
CK CK 12.011 0.47 lj 3.75 0.43932
OK OK 15.999 -0.47 lj 2.96 0.87864
# diols and thiols OPLS-AA JACS 118 (1996) 11225; JPC 100 (1996) 18010
H1O HC 1.008 0.060 lj 2.50 0.12552
CSO CT 12.011 0.205 lj 3.50 0.27614
# diol
#OHG OH 15.999 -0.580 lj 3.12 0.71128
#HOG HO 1.008 0.315 lj 0.00 0.00000
# diols OPLS-AA
OHG OH 15.999 -0.700 lj 3.12 0.71128
HOG HO 1.008 0.435 lj 0.00 0.00000
# triols OPLS-AA
OHT OH 15.999 -0.730 lj 3.12 0.71128
HOT HO 1.008 0.465 lj 0.00 0.00000
BONDS
# i j pot re/A kr/kJmol-1
# alkanes OPLS-AA JACS118(1996)11225, JPC100(1996)18010
HC CT cons 1.090 2845.0
CT CT harm 1.529 2242.0
# ammonium, pyrrolidinium OPLS-AA JACS121(1999)4827, AMBER
NT CT harm 1.448 3196.6
HN NT cons 1.010 3632.0
# phosphonium OPLS-AA JPCB110(2006)19586
PT CT harm 1.81 3550.0
# hydroxyl OPLS-AA JACS 118(1996)11225, JPC 100(1996)18010
CT OH harm 1.410 2677.8
HO OH cons 0.945 4627.5
# urea OPLS-AA
C O harm 1.229 4769.8
C N harm 1.335 4100.3
N H cons 1.010 3631.7
# acetate, carboxylates
CO O2 harm 1.250 5489.0
CT CO harm 1.522 2653.0
# carboxilic acids OPLS-AA
CO O3 harm 1.229 4769.8
CO OH cons 1.364 3765.6
# ketones OPLS-AA
CK OK harm 1.229 4769.8
CT CK harm 1.522 2653.0
ANGLES
# i j k pot th/deg ka/kjmol-1
# alkyl OPLS-AA JACS118(1996)11225, JPC100(1996)18010
CT CT CT harm 112.7 488.3
CT CT HC harm 110.7 313.8
HC CT HC harm 107.8 276.1
# ammonium, pyrrolidinium OPLS-AA JACS121(1999)4827, AMBER
NT CT CT harm 109.5 470.3
CT NT CT harm 107.2 433.5
HC CT NT harm 109.5 292.9
HN NT CT harm 109.5 292.9
# betaine - oplsaa.ff (C_3) = CL&P (CO)
NT CT CO harm 111.2 669.44
# phosphonium OPLS-AA, JPCB110(2006)19586
CT PT CT harm 109.5 607.8
HC CT PT harm 110.1 389.9
CT CT PT harm 115.2 509.1
# hydroxyl JACS 118(1996)11225, JPC 100(1996)18010
CT CT OH harm 109.5 418.4
HC CT OH harm 109.5 292.9
CT OH HO harm 108.5 460.2
# amides, pyrrolidones, urea
N C O harm 122.9 669.4
N C N harm 114.2 585.8
C N H harm 119.8 292.9
H N H harm 120.0 292.9
# acetate, carboxylates OPLS-AA
O2 CO O2 harm 126.0 669.4
CT CO O2 harm 117.0 585.8
HC CT CO harm 109.5 292.9
CT CT CO harm 111.1 527.2
# carboxilic acids
CT CO O3 harm 120.4 669.4
CT CO OH harm 108.0 585.8
O3 CO OH harm 121.0 669.4
CO OH HO harm 113.0 292.9
# ketones
CT CK OK harm 120.4 669.4
CT CK CT harm 116.0 585.8
CK CT HC harm 109.5 292.9
CK CT CT harm 111.1 527.2
DIHEDRALS
# i j k l pot v1 v2 v3 v4
# alkanes OPLS-AA JACS 118 (1996) 11225; JPC 100 (1996) 18010
HC CT CT HC opls 0.0000 0.0000 1.2552 0.0000
CT CT CT HC opls 0.0000 0.0000 1.2552 0.0000
CT CT CT CT opls 5.4392 -0.2092 0.8368 0.0000
# ammonium, pyrrolidinium OPLS-AA JACS 121 (1999) 4827
HC CT CT NT opls -4.2384 -2.9665 1.9790 0.0000
CT CT CT NT opls 10.0081 -2.8200 2.3012 0.0000
CT NT CT CT opls 1.7405 -0.5356 2.9079 0.0000
HC CT NT CT opls 0.0000 0.0000 2.3430 0.0000
HN NT CT HC opls 0.0000 0.0000 1.6736 0.0000
HN NT CT CT opls -0.7950 -1.7447 1.7489 0.0000
# betaine OPLS-AA
CT NT CT CO opls 1.7406 -0.5355 2.9079 0.0000
NT CT CO O2 opls 0.0000 0.0000 0.0000 0.0000
# cholinium: unpublished
OH CT CT NT opls -44.0515 -5.4349 0.0000 0.0000
#OH CT CT NT opls -44.0515 -5.0148 0.0000 -3.1510
# phosphonium OPLS-AA, JPCB 110 (2006) 19586
CT PT CT HC opls 0.0000 0.0000 0.9270 0.0000
CT PT CT CT opls 0.0000 0.0000 1.1330 0.0000
PT CT CT HC opls 0.0000 0.0000 0.4650 0.0000
PT CT CT CT opls -3.2480 0.9880 -0.7150 0.0000
# hydroxyl JACS 118 (1996) 11225; AMBER98 (OCCO) 117 (1995) 5179
HC CT OH HO opls 0.0000 0.0000 1.8828 0.0000
CT CT OH HO opls -1.4895 -0.7280 2.0585 0.0000
HC CT CT OH opls 0.0000 0.0000 1.9581 0.0000
OH CT CT OH opls 0.0000 -9.8324 1.2050 0.0000
CT CT CT OH opls 7.1588 -2.0920 2.7740 0.000
# amides, pyrrolidones, urea
H N C O opls 0.0000 20.5016 0.0000 0.0000
H N C N opls 0.0000 20.5016 0.0000 0.0000
# acetate, carboxylates OPLS-AA
HC CT CO O2 opls 0.0000 0.0000 0.0000 0.0000
CT CT CO O2 opls 0.0000 3.4309 0.0000 0.0000
HC CT CT CO opls 0.0000 0.0000 -0.9414 0.0000
CT CT CT CO opls -13.3260 -3.4518 2.0627 0.0000
# carboxilic acids
CT CO OH HO opls 6.2760 23.012 0.0000 0.0000
HO OH CO O3 opls 0.0000 23.012 0.0000 0.0000
CT CT CO OH opls 4.1840 2.2845 1.8828 0.0000
HC CT CO OH opls 0.0000 0.0000 0.0000 0.0000
CT CT CO O3 opls 0.0000 2.2845 0.0000 0.0000
HC CT CO O3 opls 0.0000 0.0000 0.0000 0.0000
CO CT OH HO opls -1.4895 -0.7280 2.0585 0.0000
CO CT CT HC opls 0.0000 0.0000 -0.41840 0.0000
OH CT CO OH opls 37.932 0.0000 0.0000 0.0000
OH CT CO O3 opls 37.932 0.0000 0.0000 0.0000
CO CT CT CT opls -8.6190 -1.3096 1.3180 0.0000
CO CT CT CO opls -8.6190 -1.3096 1.3180 0.0000
# ketones
CK CT CT CT opls -7.1003 -1.9079 2.4476 0.0000
CK CT CT HC opls 0.0000 0.0000 -0.3180 0.0000
CT CT CK OK opls -1.1590 5.1380 -2.9037 0.0000
HC CT CK OK opls 0.0000 0.0000 0.0000 0.0000
CT CK CT CT opls 6.0835 -0.6025 -3.2426 0.0000
CT CK CT HC opls 0.0000 0.0000 1.1506 0.0000
CO CT CT CK opls -8.6190 -1.3096 1.3180 0.0000
IMPROPER
# improper N sp2
H H N C opls 0.0000 8.3680 0.0000 0.0000
N N C O opls 0.0000 87.8640 0.0000 0.0000
# improper carbonyl AMBER JACS 117 (1995 )5179
CT O2 CO O2 opls 0.0000 87.8640 0.0000 0.0000
O2 O2 CO CA opls 0.0000 87.8640 0.0000 0.0000
CT O3 CO OH opls 0.0000 87.8640 0.0000 0.0000
# ketones
CT OK CK CT opls 0.0000 87.8640 0.0000 0.0000