PLUMED-NEST

Project ID: plumID:23.001
Source: EnhancedCoexistence/Liq-II/1-BiasedCoexistence/COEX_2000atm/240K/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

# vim:ft=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details. 

RESTART
Activate restart. More details

The RESTART action with label  calculates something
INCLUDE
Includes an external input file, similar to #include in C preprocessor. More details. Show included file
 
FILE
file to be included
=plumed.start.dat
# The command:
# INCLUDE FILE=plumed.start.dat
# ensures PLUMED loads the contents of the file called plumed.start.dat
# The contents of this file are shown below (click the red comment to hide them).
# vim:ft=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details. 


The INCLUDE action with label plumed.start.dat calculates something
INCLUDE
Includes an external input file, similar to #include in C preprocessor. More details
 
FILE
file to be included
=plumed.order.dat

# Target uniform distribution of the order parameter between 240 and 288 molecules
# i.e. between 5 and 6 layers, each of 48 molecules
umb1: 
ECV_UMBRELLAS_LINE
Target a multiumbrella ensemble, by combining systems each with a parabolic bias potential at a different location. More details
 
ARG
the labels of the scalar values that are input to this action
=refcv.morethan-1 
TEMP
 temperature
=240 
CV_MIN
the minimum of the CV range to be explored
=432 
CV_MAX
the maximum of the CV range to be explored
=486.0 
SIGMA
sigma of the umbrella Gaussians
=1 
BARRIER
a guess of the free energy barrier to be overcome (better to stay higher than lower)
=50
The ECV_UMBRELLAS_LINE action with label umb1 calculates the following quantities:
 Quantity   
 Description  
umb1..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsopes: 
OPES_EXPANDED
On-the-fly probability enhanced sampling with expanded ensembles for the target distribution. More details
 
ARG
the label of the ECVs that define the expansion
=umb1 
PACE
how often the bias is updated
=2000 
STRIDE
the frequency with which the forces due to the bias should be calculated
=1 
WALKERS_MPI
 switch on MPI version of multiple walkers


The OPES_EXPANDED action with label opes calculates the following quantities:
 Quantity   
 Description  
opes.bias
the instantaneous value of the bias potential
PRINT
Print quantities to a file. More details
 
STRIDE
 the frequency with which the quantities of interest should be output
=2000  
ARG
the labels of the values that you would like to print to the file
 
FILE
the name of the file on which to output these quantities
=COLVAR
# --- End of included input ---