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Hello, Lammps and plumed were used to analyze the free energy with better coordination in the kinetic trajectories. Something goes wrong.
The version of plumed is 2.8.2. The version of lammps is deepmd-kit-v.2.2.7.
The input file for plumed is as follows,
ene: ENERGY
cell: CELL
PRINT ARG=cn1 STRIDE=10 FILE=COLVAR
hA1: HISTOGRAM ARG=cn1 GRID_MIN=5.0 GRID_MAX=7.0 GRID_BIN=100 BANDWIDTH=0.1
PRINT ARG=hA1 STRIDE=10 FILE=histogram_output.dat
ff: CONVERT_TO_FES GRID=hA1 TEMP=573
DUMPGRID GRID=ff FILE=fes.dat
if without "PRINT ARG=hA1 STRIDE=10 FILE=histogram_output.dat", it's fine, there's a COLVAR file, but there's no fes.dat.
if with "PRINT ARG=hA1 STRIDE=10 FILE=histogram_output.dat", there will be an error, "PLUMED: ERROR in input to action PRINT with label @5 : action hA1 has no component named hA1 (hint! the components in this actions are: )".
So how can I analyze such free energy with plumed. Thank you if you can help me out.
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Hello, Lammps and plumed were used to analyze the free energy with better coordination in the kinetic trajectories. Something goes wrong.
The version of plumed is 2.8.2. The version of lammps is deepmd-kit-v.2.2.7.
The input file for plumed is as follows,
ene: ENERGY
cell: CELL
cn1: COORDINATION GROUPA=1534 GROUPB=1-783 R_0=0.3725 NN=8 MM=16
PRINT ARG=cn1 STRIDE=10 FILE=COLVAR
hA1: HISTOGRAM ARG=cn1 GRID_MIN=5.0 GRID_MAX=7.0 GRID_BIN=100 BANDWIDTH=0.1
PRINT ARG=hA1 STRIDE=10 FILE=histogram_output.dat
ff: CONVERT_TO_FES GRID=hA1 TEMP=573
DUMPGRID GRID=ff FILE=fes.dat
if without "PRINT ARG=hA1 STRIDE=10 FILE=histogram_output.dat", it's fine, there's a COLVAR file, but there's no fes.dat.
if with "PRINT ARG=hA1 STRIDE=10 FILE=histogram_output.dat", there will be an error, "PLUMED: ERROR in input to action PRINT with label @5 : action hA1 has no component named hA1 (hint! the components in this actions are: )".
So how can I analyze such free energy with plumed. Thank you if you can help me out.
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