PLUMED-NEST

Project ID: plumID:23.001
Source: EnhancedCoexistence/Liq-VI/4-BiasedCoexistence/COEX_7000.0atm/245.0K/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

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. 

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 640 and 720 molecules
# i.e. between 8 and 9 (half)layers, each of 80 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 input for this action is the scalar output from one or more other actions
=refcv.morethan-1 
TEMP
 temperature
=245.0 
CV_MIN
the minimum of the CV range to be explored
=640.0 
CV_MAX
the maximum of the CV range to be explored
=720.0 
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 a scalar quantityopes: 
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
=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
# --- End of included input ---