Project ID: plumID:21.049
Source: 1ad_multi/plumed.1.dat
Originally used with PLUMED version: 2.6
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
LOAD
Loads a library, possibly defining new actions. More details
FILE
file to be loaded
=../PathCV.cpp
UNITS
This command sets the internal units for the code. More details
LENGTH
the units of lengths
=A
TIME
the units of time
=ps
ENERGY
the units of energy
=kcal/mol
phi:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=5,7,9,15 wphi:
COMBINE
Calculate a polynomial combination of a set of other variables. More details
ARG
the input to this function
=phi
COEFFICIENTS
the coefficients of the arguments in your function
=1
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
LOWER_WALLS
Defines a wall for the value of one or more collective variables, More details
ARG
the arguments on which the bias is acting
=wphi
AT
the positions of the wall
=-2.7
KAPPA
the force constant for the wall
=1000.0
EXP
the powers for the walls
=2
EPS
the values for s_i in the expression for a wall
=1
OFFSET
the offset for the start of the wall
=0
LABEL
a label for the action so that its output can be referenced in the input to other actions
=philwall
UPPER_WALLS
Defines a wall for the value of one or more collective variables, More details
ARG
the arguments on which the bias is acting
=wphi
AT
the positions of the wall
=2.7
KAPPA
the force constant for the wall
=1000.0
EXP
the powers for the walls
=2
EPS
the values for s_i in the expression for a wall
=1
OFFSET
the offset for the start of the wall
=0
LABEL
a label for the action so that its output can be referenced in the input to other actions
=phiuwall
psi:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=7,9,15,17 wpsi:
COMBINE
Calculate a polynomial combination of a set of other variables. More details
ARG
the input to this function
=psi
COEFFICIENTS
the coefficients of the arguments in your function
=1
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
LOWER_WALLS
Defines a wall for the value of one or more collective variables, More details
ARG
the arguments on which the bias is acting
=wpsi
AT
the positions of the wall
=-2.7
KAPPA
the force constant for the wall
=1000.0
EXP
the powers for the walls
=2
EPS
the values for s_i in the expression for a wall
=1
OFFSET
the offset for the start of the wall
=0
LABEL
a label for the action so that its output can be referenced in the input to other actions
=psilwall
UPPER_WALLS
Defines a wall for the value of one or more collective variables, More details
ARG
the arguments on which the bias is acting
=wpsi
AT
the positions of the wall
=2.7
KAPPA
the force constant for the wall
=1000.0
EXP
the powers for the walls
=2
EPS
the values for s_i in the expression for a wall
=1
OFFSET
the offset for the start of the wall
=0
LABEL
a label for the action so that its output can be referenced in the input to other actions
=psiuwall
ce6:
CONSTANT
Create a constant value that can be passed to actions More details
VALUE
the single number that you would like to store
=1 ce7:
CONSTANT
Create a constant value that can be passed to actions More details
VALUE
the single number that you would like to store
=1
ens6:
ENSEMBLE
Calculates the replica averaging of a collective variable over multiple replicas. More details
ARG
the input for this action is the scalar output from one or more other actions
=phi,psi,ce6
MOMENT
the moment you want to calculate in alternative to the mean or the variance
=2
CENTRAL
calculate a central moment instead of a standard moment
REWEIGHT
simple REWEIGHT using the latest ARG as energy
ens7:
ENSEMBLE
Calculates the replica averaging of a collective variable over multiple replicas. More details
ARG
the input for this action is the scalar output from one or more other actions
=phi,psi,ce7
MOMENT
the moment you want to calculate in alternative to the mean or the variance
=2
CENTRAL
calculate a central moment instead of a standard moment
REWEIGHT
simple REWEIGHT using the latest ARG as energy

LOWER_WALLS
Defines a wall for the value of one or more collective variables, More details
ARG
the arguments on which the bias is acting
=ens6.phi_m,ens6.psi_m
AT
the positions of the wall
=0.0,0.0
KAPPA
the force constant for the wall
=0.0,0.0
LABEL
a label for the action so that its output can be referenced in the input to other actions
=act6
LOWER_WALLS
Defines a wall for the value of one or more collective variables, More details
ARG
the arguments on which the bias is acting
=ens7.phi_m,ens7.psi_m
AT
the positions of the wall
=0.0,0.0
KAPPA
the force constant for the wall
=0.0,0.0
LABEL
a label for the action so that its output can be referenced in the input to other actions
=act7
PATHCV
This action is not part of PLUMED and was included by using a LOAD command More details
LABEL=pcv ARG=phi,psi GENPATH=20,20,20,-1.4,1.2,1.1,-0.8 FIXED=21,40 HALFLIFE=1000 PACE=250 WALKERS_RSTRIDE=250 WALKERS_ID=0 WALKERS_N=4 WALKERS_DIR OUTFILE=1_PATH
UPPER_WALLS
Defines a wall for the value of one or more collective variables, More details
ARG
the arguments on which the bias is acting
=pcv.z
AT
the positions of the wall
=0.0
KAPPA
the force constant for the wall
=70.0
EXP
the powers for the walls
=2
EPS
the values for s_i in the expression for a wall
=1
OFFSET
the offset for the start of the wall
=0
LABEL
a label for the action so that its output can be referenced in the input to other actions
=tube
LOWER_WALLS
Defines a wall for the value of one or more collective variables, More details
ARG
the arguments on which the bias is acting
=pcv.s
AT
the positions of the wall
=-0.4
KAPPA
the force constant for the wall
=50.0
EXP
the powers for the walls
=2
EPS
the values for s_i in the expression for a wall
=1
OFFSET
the offset for the start of the wall
=0
LABEL
a label for the action so that its output can be referenced in the input to other actions
=lwall
UPPER_WALLS
Defines a wall for the value of one or more collective variables, More details
ARG
the arguments on which the bias is acting
=pcv.s
AT
the positions of the wall
=1.4
KAPPA
the force constant for the wall
=50.0
EXP
the powers for the walls
=2
EPS
the values for s_i in the expression for a wall
=1
OFFSET
the offset for the start of the wall
=0
LABEL
a label for the action so that its output can be referenced in the input to other actions
=uwall
METAD
Used to performed metadynamics on one or more collective variables. More details
LABEL
a label for the action so that its output can be referenced in the input to other actions
=metad
ARG
the input for this action is the scalar output from one or more other actions
=pcv.s
HEIGHT
the heights of the Gaussian hills
=0.02
SIGMA
the widths of the Gaussian hills
=0.05
INTERVAL
one dimensional lower and upper limits, outside the limits the system will not feel the biasing force
=-0.4,1.4
GRID_MIN
the lower bounds for the grid
=-1.0
GRID_MAX
the upper bounds for the grid
=2.0
PACE
the frequency for hill addition
=250
WALKERS_RSTRIDE
stride for reading hills files
=250
WALKERS_ID
walker id
=0
WALKERS_N
number of walkers
=3
WALKERS_DIR
shared directory with the hills files from all the walkers
FILE
a file in which the list of added hills is stored
=1_HILLS
PRINT
Print quantities to a file. More details
STRIDE
the frequency with which the quantities of interest should be output
=10
ARG
the input for this action is the scalar output from one or more other actions
=phi,psi,pcv.s,pcv.z,metad.bias,tube.bias,philwall.bias,phiuwall.bias,psilwall.bias,psiuwall.bias,lwall.bias,uwall.bias
FILE
the name of the file on which to output these quantities
=./1_COLVAR