Project ID: plumID:21.049
Source: 1ad_multi/plumed.6.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
=1000 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

d_phi:
COMBINE
Calculate a polynomial combination of a set of other variables. More details
ARG
the input to this function
=ens6.phi,ens7.phi
COEFFICIENTS
the coefficients of the arguments in your function
=1,-1
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO d_psi:
COMBINE
Calculate a polynomial combination of a set of other variables. More details
ARG
the input to this function
=ens6.psi,ens7.psi
COEFFICIENTS
the coefficients of the arguments in your function
=1,-1
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO d_2:
COMBINE
Calculate a polynomial combination of a set of other variables. More details
ARG
the input to this function
=d_phi,d_psi
POWERS
the powers to which you are raising each of the arguments in your function
=2,2
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
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=3 WALKERS_N=4 WALKERS_DIR OUTFILE=0_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
MOVINGRESTRAINT
Add a time-dependent, harmonic restraint on one or more variables. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=steer
ARG
the input for this action is the scalar output from one or more other actions
=pcv.s
STEP0
This keyword appears multiple times as STEP $x $ with x=0,1,2,
=00000
AT0
AT $x $ is equal to the position of the restraint at time STEP $x $
=0.0
KAPPA0
KAPPA $x $ is equal to the value of the force constants at time STEP $x $
=1500.0
STEP1
This keyword appears multiple times as STEP $x $ with x=0,1,2,
=10000
AT1
AT $x $ is equal to the position of the restraint at time STEP $x $
=0.5 ... MOVINGRESTRAINT
MOVINGRESTRAINT
Add a time-dependent, harmonic restraint on one or more variables. More details
...
VERSE
Tells plumed whether the restraint is only acting for CV larger (U) or smaller (L) than the restraint or whether it is acting on both sides (B)
=L
LABEL
a label for the action so that its output can be referenced in the input to other actions
=repel
ARG
the input for this action is the scalar output from one or more other actions
=d_2
STEP0
This keyword appears multiple times as STEP $x $ with x=0,1,2,
=00000
AT0
AT $x $ is equal to the position of the restraint at time STEP $x $
=0.0
KAPPA0
KAPPA $x $ is equal to the value of the force constants at time STEP $x $
=70.0
STEP1
This keyword appears multiple times as STEP $x $ with x=0,1,2,
=10000
AT1
AT $x $ is equal to the position of the restraint at time STEP $x $
=0.5 ... MOVINGRESTRAINT
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,steer.bias,tube.bias,repel.bias,d_2,ens6.phi,ens6.psi,philwall.bias,phiuwall.bias,psilwall.bias,psiuwall.bias,lwall.bias,uwall.bias
FILE
the name of the file on which to output these quantities
=./0_COLVAR