Project ID: plumID:20.018
Source: da-wt/plumed.inp
Originally used with PLUMED version: 2.6-mod
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes
tested onv2.9
tested onmaster
tested on master
UNITS
This command sets the internal units for the code. More details
LENGTH
the units of lengths
=A
TIME
the units of time
=fs
ENERGY
the units of energy
=kcal/mol
LOAD
Loads a library, possibly defining new actions. More details
FILE
file to be loaded
=../src/bias/ReweightGeomFES.cpp
DISTANCE
Calculate the distance between a pair of atoms. More details
ATOMS
the pair of atom that we are calculating the distance between
=1,2
LABEL
a label for the action so that its output can be referenced in the input to other actions
=d1
DISTANCE
Calculate the distance between a pair of atoms. More details
ATOMS
the pair of atom that we are calculating the distance between
=2,3
LABEL
a label for the action so that its output can be referenced in the input to other actions
=d2
DISTANCE
Calculate the distance between a pair of atoms. More details
ATOMS
the pair of atom that we are calculating the distance between
=3,4
LABEL
a label for the action so that its output can be referenced in the input to other actions
=d3
DISTANCE
Calculate the distance between a pair of atoms. More details
ATOMS
the pair of atom that we are calculating the distance between
=4,5
LABEL
a label for the action so that its output can be referenced in the input to other actions
=d4
DISTANCE
Calculate the distance between a pair of atoms. More details
ATOMS
the pair of atom that we are calculating the distance between
=5,6
LABEl
a label for the action so that its output can be referenced in the input to other actions
=d5
DISTANCE
Calculate the distance between a pair of atoms. More details
ATOMS
the pair of atom that we are calculating the distance between
=1,6
LABEL
a label for the action so that its output can be referenced in the input to other actions
=d6
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=4
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=5
D_0
The d_0 parameter of the switching function
=1.0
R_0
The r_0 parameter of the switching function
=1.0
NN
The n parameter of the switching function
=1
LABEL
a label for the action so that its output can be referenced in the input to other actions
=cn1
COORDINATION
Calculate coordination numbers. More details
GROUPA
First list of atoms
=1
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=6
D_0
The d_0 parameter of the switching function
=1.0
R_0
The r_0 parameter of the switching function
=1.0
NN
The n parameter of the switching function
=1
LABEL
a label for the action so that its output can be referenced in the input to other actions
=cn2
DENSITY
Calculate functions of the density of atoms as a function of the box. This allows one to calculate More details
SPECIES
this keyword is used for colvars such as coordination number
=5,6
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ethylene
DENSITY
Calculate functions of the density of atoms as a function of the box. This allows one to calculate More details
SPECIES
this keyword is used for colvars such as coordination number
=1-4
LABEL
a label for the action so that its output can be referenced in the input to other actions
=diene
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the list of atoms which are involved the virtual atom's definition
=1-4
LABEL
a label for the action so that its output can be referenced in the input to other actions
=mol1
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the list of atoms which are involved the virtual atom's definition
=5-6
LABEL
a label for the action so that its output can be referenced in the input to other actions
=mol2
CONTACT_MATRIX
Adjacency matrix in which two atoms are adjacent if they are within a certain cutoff. More details
...
ATOMS
The list of atoms for which you would like to calculate the contact matrix
=ethylene,diene
SWITCH11
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=2.65}
SWITCH12
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=2.65}
SWITCH22
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=2.65}
LABEL
a label for the action so that its output can be referenced in the input to other actions
=mat1 ... CONTACT_MATRIX
CONTACT_MATRIX
Adjacency matrix in which two atoms are adjacent if they are within a certain cutoff. More details
...
ATOMS
The list of atoms for which you would like to calculate the contact matrix
=ethylene,diene
SWITCH11
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=2.12 NN=24}
SWITCH12
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=2.12 NN=24}
SWITCH22
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={RATIONAL D_0=0.0 R_0=2.12 NN=24}
LABEL
a label for the action so that its output can be referenced in the input to other actions
=mat2 ... CONTACT_MATRIX
COORDINATIONNUMBER
Calculate the coordination numbers of atoms so that you can then calculate functions of the distribution of More details
SPECIESA
this keyword is used for colvars such as the coordination number
=ethylene
SPECIESB
this keyword is used for colvars such as the coordination number
=diene
MEAN
take the mean of these variables
SWITCH
This keyword is used if you want to employ an alternative to the continuous switching function defined above
={GAUSSIAN D_0=1.8 R_0=0.3}
LABEL
a label for the action so that its output can be referenced in the input to other actions
=cn
SPRINT
Calculate SPRINT topological variables from an adjacency matrix. More details
MATRIX
the action that calculates the adjacency matrix vessel we would like to analyze
=mat1
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ss1
SPRINT
Calculate SPRINT topological variables from an adjacency matrix. More details
MATRIX
the action that calculates the adjacency matrix vessel we would like to analyze
=mat2
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ss2
DISTANCE
Calculate the distance between a pair of atoms. More details
ATOMS
the pair of atom that we are calculating the distance between
=mol1,mol2
LABEL
a label for the action so that its output can be referenced in the input to other actions
=dist
COMBINE
Calculate a polynomial combination of a set of other variables. More details
ARG
the input for this action is the scalar output from one or more other actions
=d1,d2,d3,d4,d6
COEFFICIENTS
the coefficients of the arguments in your function
=-0.05,0.21,-0.08,0.69,0.69
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
LABEL
a label for the action so that its output can be referenced in the input to other actions
=hlda
COMBINE
Calculate a polynomial combination of a set of other variables. More details
ARG
the input for this action is the scalar output from one or more other actions
=cn1,cn2
COEFFICIENTS
the coefficients of the arguments in your function
=0.5,0.5
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
LABEL
a label for the action so that its output can be referenced in the input to other actions
=simple
COMBINE
Calculate a polynomial combination of a set of other variables. More details
ARG
the input for this action is the scalar output from one or more other actions
=ss1.coord-0,ss1.coord-1
COEFFICIENTS
the coefficients of the arguments in your function
=0.5,0.5
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
LABEL
a label for the action so that its output can be referenced in the input to other actions
=sprnt1
COMBINE
Calculate a polynomial combination of a set of other variables. More details
ARG
the input for this action is the scalar output from one or more other actions
=ss2.coord-0,ss2.coord-1
COEFFICIENTS
the coefficients of the arguments in your function
=0.5,0.5
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
LABEL
a label for the action so that its output can be referenced in the input to other actions
=sprnt2
UPPER_WALLS
Defines a wall for the value of one or more collective variables, More details
ARG
the input for this action is the scalar output from one or more other actions
=d4,d6
AT
the positions of the wall
=5.0,5.0
KAPPA
the force constant for the wall
=50,50
LABEL
a label for the action so that its output can be referenced in the input to other actions
=walls
LOWER_WALLS
Defines a wall for the value of one or more collective variables, More details
ARG
the input for this action is the scalar output from one or more other actions
=dist,sprnt1,sprnt2,cn.mean,simple
AT
the positions of the wall
=0,0,0,0,0
KAPPA
the force constant for the wall
=50,50,50,50,50
LABEL
a label for the action so that its output can be referenced in the input to other actions
=fake
METAD
Used to performed metadynamics on one or more collective variables. More details
...
ARG
the input for this action is the scalar output from one or more other actions
=hlda
SIGMA
the widths of the Gaussian hills
=0.15
HEIGHT
the heights of the Gaussian hills
=1.0
PACE
the frequency for hill addition
=1000
BIASFACTOR
use well tempered metadynamics and use this bias factor
=25
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=600
GRID_MIN
the lower bounds for the grid
=1.0
GRID_MAX
the upper bounds for the grid
=9.0
GRID_BIN
the number of bins for the grid
=1600
CALC_RCT
calculate the c(t) reweighting factor and use that to obtain the normalized bias [rbias=bias-rct]
RCT_USTRIDE
the update stride for calculating the $c(t) $ reweighting factor
=1
RESTART
allows per-action setting of restart (YES/NO/AUTO)
=YES
LABEL
a label for the action so that its output can be referenced in the input to other actions
=b1 ... METAD
REWEIGHT_BIAS
Calculate weights for ensemble averages that negate the effect the bias has on the region of phase space explored More details
ARG
the biases that must be taken into account when reweighting
=b1.bias
TEMP
the system temperature
=600
LABEL
a label for the action so that its output can be referenced in the input to other actions
=bias
REWEIGHT_GEOMFES
This action is not part of PLUMED and was included by using a LOAD command More details
ARG=d4 TEMP=600 LABEL=gd4
REWEIGHT_GEOMFES
This action is not part of PLUMED and was included by using a LOAD command More details
ARG=hlda TEMP=600 LABEL=ghlda
REWEIGHT_GEOMFES
This action is not part of PLUMED and was included by using a LOAD command More details
ARG=sprnt1 TEMP=600 LABEL=gsprnt1
REWEIGHT_GEOMFES
This action is not part of PLUMED and was included by using a LOAD command More details
ARG=sprnt2 TEMP=600 LABEL=gsprnt2
REWEIGHT_GEOMFES
This action is not part of PLUMED and was included by using a LOAD command More details
ARG=cn.mean TEMP=600 LABEL=gcn
REWEIGHT_GEOMFES
This action is not part of PLUMED and was included by using a LOAD command More details
ARG=simple TEMP=600 LABEL=gsimple
REWEIGHT_GEOMFES
This action is not part of PLUMED and was included by using a LOAD command More details
ARG=d4,d6 TEMP=600 LABEL=g2d
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
ARG
the input for this action is the scalar output from one or more other actions
=d4
GRID_MIN
the lower bounds for the grid
=1.0
GRID_MAX
the upper bounds for the grid
=6.0
GRID_BIN
the number of bins for the grid
=2000
BANDWIDTH
the bandwidths for kernel density estimation
=0.02
LOGWEIGHTS
list of actions that calculates log weights that should be used to weight configurations when calculating averages
=bias
LABEL
a label for the action so that its output can be referenced in the input to other actions
=hd4
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
ARG
the input for this action is the scalar output from one or more other actions
=hlda
GRID_MIN
the lower bounds for the grid
=1.0
GRID_MAX
the upper bounds for the grid
=9.0
GRID_BIN
the number of bins for the grid
=4000
BANDWIDTH
the bandwidths for kernel density estimation
=0.01
LOGWEIGHTS
list of actions that calculates log weights that should be used to weight configurations when calculating averages
=bias
LABEL
a label for the action so that its output can be referenced in the input to other actions
=hhlda
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
ARG
the input for this action is the scalar output from one or more other actions
=sprnt1
GRID_MIN
the lower bounds for the grid
=0.0
GRID_MAX
the upper bounds for the grid
=4.0
GRID_BIN
the number of bins for the grid
=2000
BANDWIDTH
the bandwidths for kernel density estimation
=0.02
LOGWEIGHTS
list of actions that calculates log weights that should be used to weight configurations when calculating averages
=bias
LABEL
a label for the action so that its output can be referenced in the input to other actions
=hsprnt1
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
ARG
the input for this action is the scalar output from one or more other actions
=sprnt2
GRID_MIN
the lower bounds for the grid
=-0.1
GRID_MAX
the upper bounds for the grid
=2.4
GRID_BIN
the number of bins for the grid
=2500
BANDWIDTH
the bandwidths for kernel density estimation
=0.02
LOGWEIGHTS
list of actions that calculates log weights that should be used to weight configurations when calculating averages
=bias
LABEL
a label for the action so that its output can be referenced in the input to other actions
=hsprnt2
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
ARG
the input for this action is the scalar output from one or more other actions
=simple
GRID_MIN
the lower bounds for the grid
=0.1
GRID_MAX
the upper bounds for the grid
=0.8
GRID_BIN
the number of bins for the grid
=3500
BANDWIDTH
the bandwidths for kernel density estimation
=0.001
LOGWEIGHTS
list of actions that calculates log weights that should be used to weight configurations when calculating averages
=bias
LABEL
a label for the action so that its output can be referenced in the input to other actions
=hsimple
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
ARG
the input for this action is the scalar output from one or more other actions
=d4,d6
GRID_MIN
the lower bounds for the grid
=1.0,1.0
GRID_MAX
the upper bounds for the grid
=2.0,2.0
GRID_BIN
the number of bins for the grid
=100,100
BANDWIDTH
the bandwidths for kernel density estimation
=0.04,0.04
LOGWEIGHTS
list of actions that calculates log weights that should be used to weight configurations when calculating averages
=bias
LABEL
a label for the action so that its output can be referenced in the input to other actions
=h2db
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
ARG
the input for this action is the scalar output from one or more other actions
=d4,d6
GRID_MIN
the lower bounds for the grid
=2.0,2.0
GRID_MAX
the upper bounds for the grid
=6.0,6.0
GRID_BIN
the number of bins for the grid
=80,80
BANDWIDTH
the bandwidths for kernel density estimation
=0.20,0.20
LOGWEIGHTS
list of actions that calculates log weights that should be used to weight configurations when calculating averages
=bias
LABEL
a label for the action so that its output can be referenced in the input to other actions
=h2dd
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
ARG
the input for this action is the scalar output from one or more other actions
=d4,d6
GRID_MIN
the lower bounds for the grid
=2.0,2.0
GRID_MAX
the upper bounds for the grid
=2.2,2.2
GRID_BIN
the number of bins for the grid
=100,100
BANDWIDTH
the bandwidths for kernel density estimation
=0.02,0.02
LOGWEIGHTS
list of actions that calculates log weights that should be used to weight configurations when calculating averages
=bias
LABEL
a label for the action so that its output can be referenced in the input to other actions
=h2d
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
ARG
the input for this action is the scalar output from one or more other actions
=d4
GRID_MIN
the lower bounds for the grid
=1.0
GRID_MAX
the upper bounds for the grid
=6.0
GRID_BIN
the number of bins for the grid
=2000
BANDWIDTH
the bandwidths for kernel density estimation
=0.02
LOGWEIGHTS
list of actions that calculates log weights that should be used to weight configurations when calculating averages
=bias,gd4
LABEL
a label for the action so that its output can be referenced in the input to other actions
=hd4g
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
ARG
the input for this action is the scalar output from one or more other actions
=hlda
GRID_MIN
the lower bounds for the grid
=1.0
GRID_MAX
the upper bounds for the grid
=9.0
GRID_BIN
the number of bins for the grid
=4000
BANDWIDTH
the bandwidths for kernel density estimation
=0.01
LOGWEIGHTS
list of actions that calculates log weights that should be used to weight configurations when calculating averages
=bias,ghlda
LABEL
a label for the action so that its output can be referenced in the input to other actions
=hhldag
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
ARG
the input for this action is the scalar output from one or more other actions
=sprnt1
GRID_MIN
the lower bounds for the grid
=0.0
GRID_MAX
the upper bounds for the grid
=4.0
GRID_BIN
the number of bins for the grid
=2000
BANDWIDTH
the bandwidths for kernel density estimation
=0.02
LOGWEIGHTS
list of actions that calculates log weights that should be used to weight configurations when calculating averages
=bias,gsprnt1
LABEL
a label for the action so that its output can be referenced in the input to other actions
=hsprnt1g
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
ARG
the input for this action is the scalar output from one or more other actions
=sprnt2
GRID_MIN
the lower bounds for the grid
=-0.1
GRID_MAX
the upper bounds for the grid
=2.4
GRID_BIN
the number of bins for the grid
=2500
BANDWIDTH
the bandwidths for kernel density estimation
=0.02
LOGWEIGHTS
list of actions that calculates log weights that should be used to weight configurations when calculating averages
=bias,gsprnt2
LABEL
a label for the action so that its output can be referenced in the input to other actions
=hsprnt2g
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
ARG
the input for this action is the scalar output from one or more other actions
=simple
GRID_MIN
the lower bounds for the grid
=0.1
GRID_MAX
the upper bounds for the grid
=0.8
GRID_BIN
the number of bins for the grid
=3500
BANDWIDTH
the bandwidths for kernel density estimation
=0.001
LOGWEIGHTS
list of actions that calculates log weights that should be used to weight configurations when calculating averages
=bias,gsimple
LABEL
a label for the action so that its output can be referenced in the input to other actions
=hsimpleg
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
ARG
the input for this action is the scalar output from one or more other actions
=d4,d6
GRID_MIN
the lower bounds for the grid
=2.0,2.0
GRID_MAX
the upper bounds for the grid
=2.2,2.2
GRID_BIN
the number of bins for the grid
=100,100
BANDWIDTH
the bandwidths for kernel density estimation
=0.02,0.02
LOGWEIGHTS
list of actions that calculates log weights that should be used to weight configurations when calculating averages
=bias,g2d
LABEL
a label for the action so that its output can be referenced in the input to other actions
=h2dg
CONVERT_TO_FES
Convert a histogram, H(x), to a free energy surface using F(x) = -k_B T ln H(x). More details
GRID
the action that creates the input grid you would like to use
=hd4
TEMP
the temperature at which you are operating
=600
LABEL
a label for the action so that its output can be referenced in the input to other actions
=fd4
CONVERT_TO_FES
Convert a histogram, H(x), to a free energy surface using F(x) = -k_B T ln H(x). More details
GRID
the action that creates the input grid you would like to use
=hhlda
TEMP
the temperature at which you are operating
=600
LABEL
a label for the action so that its output can be referenced in the input to other actions
=fhlda
CONVERT_TO_FES
Convert a histogram, H(x), to a free energy surface using F(x) = -k_B T ln H(x). More details
GRID
the action that creates the input grid you would like to use
=hsprnt1
TEMP
the temperature at which you are operating
=600
LABEL
a label for the action so that its output can be referenced in the input to other actions
=fsprnt1
CONVERT_TO_FES
Convert a histogram, H(x), to a free energy surface using F(x) = -k_B T ln H(x). More details
GRID
the action that creates the input grid you would like to use
=hsprnt2
TEMP
the temperature at which you are operating
=600
LABEL
a label for the action so that its output can be referenced in the input to other actions
=fsprnt2
CONVERT_TO_FES
Convert a histogram, H(x), to a free energy surface using F(x) = -k_B T ln H(x). More details
GRID
the action that creates the input grid you would like to use
=hsimple
TEMP
the temperature at which you are operating
=600
LABEL
a label for the action so that its output can be referenced in the input to other actions
=fsimple
CONVERT_TO_FES
Convert a histogram, H(x), to a free energy surface using F(x) = -k_B T ln H(x). More details
GRID
the action that creates the input grid you would like to use
=h2db
TEMP
the temperature at which you are operating
=600
LABEL
a label for the action so that its output can be referenced in the input to other actions
=f2db
CONVERT_TO_FES
Convert a histogram, H(x), to a free energy surface using F(x) = -k_B T ln H(x). More details
GRID
the action that creates the input grid you would like to use
=h2dd
TEMP
the temperature at which you are operating
=600
LABEL
a label for the action so that its output can be referenced in the input to other actions
=f2dd
CONVERT_TO_FES
Convert a histogram, H(x), to a free energy surface using F(x) = -k_B T ln H(x). More details
GRID
the action that creates the input grid you would like to use
=h2d
TEMP
the temperature at which you are operating
=600
LABEL
a label for the action so that its output can be referenced in the input to other actions
=f2d
CONVERT_TO_FES
Convert a histogram, H(x), to a free energy surface using F(x) = -k_B T ln H(x). More details
GRID
the action that creates the input grid you would like to use
=hd4g
TEMP
the temperature at which you are operating
=600
LABEL
a label for the action so that its output can be referenced in the input to other actions
=fd4g
CONVERT_TO_FES
Convert a histogram, H(x), to a free energy surface using F(x) = -k_B T ln H(x). More details
GRID
the action that creates the input grid you would like to use
=hhldag
TEMP
the temperature at which you are operating
=600
LABEL
a label for the action so that its output can be referenced in the input to other actions
=fhldag
CONVERT_TO_FES
Convert a histogram, H(x), to a free energy surface using F(x) = -k_B T ln H(x). More details
GRID
the action that creates the input grid you would like to use
=hsprnt1g
TEMP
the temperature at which you are operating
=600
LABEL
a label for the action so that its output can be referenced in the input to other actions
=fsprnt1g
CONVERT_TO_FES
Convert a histogram, H(x), to a free energy surface using F(x) = -k_B T ln H(x). More details
GRID
the action that creates the input grid you would like to use
=hsprnt2g
TEMP
the temperature at which you are operating
=600
LABEL
a label for the action so that its output can be referenced in the input to other actions
=fsprnt2g
CONVERT_TO_FES
Convert a histogram, H(x), to a free energy surface using F(x) = -k_B T ln H(x). More details
GRID
the action that creates the input grid you would like to use
=hsimpleg
TEMP
the temperature at which you are operating
=600
LABEL
a label for the action so that its output can be referenced in the input to other actions
=fsimpleg
CONVERT_TO_FES
Convert a histogram, H(x), to a free energy surface using F(x) = -k_B T ln H(x). More details
GRID
the action that creates the input grid you would like to use
=h2dg
TEMP
the temperature at which you are operating
=600
LABEL
a label for the action so that its output can be referenced in the input to other actions
=f2dg
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
GRID
the action that creates the grid you would like to output
=fd4
FILE
the file on which to write the grid
=fesd4
STRIDE
the frequency with which the grid should be output to the file
=5000000
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
GRID
the action that creates the grid you would like to output
=fhlda
FILE
the file on which to write the grid
=feshlda
STRIDE
the frequency with which the grid should be output to the file
=5000000
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
GRID
the action that creates the grid you would like to output
=fsprnt1
FILE
the file on which to write the grid
=fessprnt1
STRIDE
the frequency with which the grid should be output to the file
=5000000
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
GRID
the action that creates the grid you would like to output
=fsprnt2
FILE
the file on which to write the grid
=fessprnt2
STRIDE
the frequency with which the grid should be output to the file
=5000000
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
GRID
the action that creates the grid you would like to output
=fsimple
FILE
the file on which to write the grid
=fessimple
STRIDE
the frequency with which the grid should be output to the file
=5000000
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
GRID
the action that creates the grid you would like to output
=f2db
FILE
the file on which to write the grid
=fes2db
STRIDE
the frequency with which the grid should be output to the file
=5000000
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
GRID
the action that creates the grid you would like to output
=f2dd
FILE
the file on which to write the grid
=fes2dd
STRIDE
the frequency with which the grid should be output to the file
=5000000
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
GRID
the action that creates the grid you would like to output
=f2d
FILE
the file on which to write the grid
=fes2d
STRIDE
the frequency with which the grid should be output to the file
=5000000
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
GRID
the action that creates the grid you would like to output
=fd4g
FILE
the file on which to write the grid
=fesd4g
STRIDE
the frequency with which the grid should be output to the file
=5000000
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
GRID
the action that creates the grid you would like to output
=fhldag
FILE
the file on which to write the grid
=feshldag
STRIDE
the frequency with which the grid should be output to the file
=5000000
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
GRID
the action that creates the grid you would like to output
=fsprnt1g
FILE
the file on which to write the grid
=fessprnt1g
STRIDE
the frequency with which the grid should be output to the file
=5000000
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
GRID
the action that creates the grid you would like to output
=fsprnt2g
FILE
the file on which to write the grid
=fessprnt2g
STRIDE
the frequency with which the grid should be output to the file
=5000000
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
GRID
the action that creates the grid you would like to output
=fsimpleg
FILE
the file on which to write the grid
=fessimpleg
STRIDE
the frequency with which the grid should be output to the file
=5000000
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
GRID
the action that creates the grid you would like to output
=f2dg
FILE
the file on which to write the grid
=fes2dg
STRIDE
the frequency with which the grid should be output to the file
=5000000
FLUSH
This command instructs plumed to flush all the open files with a user specified frequency. More details
STRIDE
the frequency with which all the open files should be flushed
=2000
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=d4,d6,hlda,dist,cn.mean,sprnt1,sprnt2,b1.bias,b1.rct
STRIDE
the frequency with which the quantities of interest should be output
=200
FILE
the name of the file on which to output these quantities
=colvar