Project ID: plumID:21.049
Source: 3ad_cycle/plumed.3.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 onv2.10
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 phic:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=5,7,9,15
COSINE
calculate cosine instead of dihedral
phis:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the values input to this function
=phi
FUNC
the function you wish to evaluate
=sin(x
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO
psi:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=7,9,15,17 psic:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=7,9,15,17
COSINE
calculate cosine instead of dihedral
psis:
CUSTOM
Calculate a combination of variables using a custom expression. More details
ARG
the values input to this function
=psi
FUNC
the function you wish to evaluate
=sin(x
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=phic,phis,psic,psis INFILE=in_cycle.input HALFLIFE=1000 PACE=250 WALKERS_RSTRIDE=250 WALKERS_ID=3 WALKERS_N=8 WALKERS_DIR
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
=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
=tube
c:
CONSTANT
Create a constant value that can be passed to actions More details
VALUE
the single number that you would like to store
=-1 s:
COMBINE
Calculate a polynomial combination of a set of other variables. More details
ARG
the values input to this function
=pcv.s,c
COEFFICIENTS
the coefficients of the arguments in your function
=2.,1
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=-1,1
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 labels of the scalars on which the bias will act
=s
HEIGHT
the heights of the Gaussian hills
=0.08
SIGMA
the widths of the Gaussian hills
=0.05
PACE
the frequency for hill addition
=250
WALKERS_RSTRIDE
stride for reading hills files
=250
WALKERS_ID
walker id
=3
WALKERS_N
number of walkers
=7
WALKERS_DIR
shared directory with the hills files from all the walkers

PRINT
Print quantities to a file. More details
STRIDE
the frequency with which the quantities of interest should be output
=10
ARG
the labels of the values that you would like to print to the file
=phic,phis,psic,psis,phi,psi,s,pcv.s,pcv.z,metad.bias,tube.bias
FILE
the name of the file on which to output these quantities
=./COLVAR