Project ID: plumID:21.047
Source: Aluminum/900K-MetaD/plumed.dat
Originally used with PLUMED version: 2.8
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
RESTART
Activate restart. More details

LOAD
Loads a library, possibly defining new actions. More details
FILE
file to be loaded
=../../PairEntropy.cpp
PAIRENTROPY
Calculate the KL Entropy from the radial distribution function More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=s2 ATOMS=1-256
MAXR
the maximum distance to use for the rdf
=0.7 SIGMA=0.0125 ... PAIRENTROPY
ENERGY
Calculate the total potential energy of the simulation box. More details
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ene
VOLUME
Calculate the volume of the simulation box. More details
LABEL
a label for the action so that its output can be referenced in the input to other actions
=vol
COMBINE
Calculate a polynomial combination of a set of other variables. More details
...
ARG
the input to this function
=ene,vol
POWERS
the powers to which you are raising each of the arguments in your function
=1,1
COEFFICIENTS
the coefficients of the arguments in your function
=1.,0.060221409
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
=enthalpy ... COMBINE
COMBINE
Calculate a polynomial combination of a set of other variables. More details
...
ARG
the input to this function
=enthalpy
POWERS
the powers to which you are raising each of the arguments in your function
=1
COEFFICIENTS
the coefficients of the arguments in your function
=0.00390625
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
=enthalpyPerAtom ... COMBINE
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
=enthalpyPerAtom,s2
SIGMA
the widths of the Gaussian hills
=0.3,0.1
HEIGHT
the heights of the Gaussian hills
=7.5
BIASFACTOR
use well tempered metadynamics and use this bias factor
=30
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=900.0
PACE
the frequency for hill addition
=500
GRID_MIN
the lower bounds for the grid
=-330,-12
GRID_MAX
the upper bounds for the grid
=-285,-1
GRID_BIN
the number of bins for the grid
=500,500
CALC_RCT
calculate the c(t) reweighting factor and use that to obtain the normalized bias [rbias=bias-rct]
... METAD
PRINT
Print quantities to a file. More details
STRIDE
the frequency with which the quantities of interest should be output
=500
ARG
the input for this action is the scalar output from one or more other actions
FILE
the name of the file on which to output these quantities
=COLVAR