PLUMED-NEST-TEST-SITE

Click on the labels of the actions for more information on what each action computes

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RESTARTActivate restart. More details

The RESTART action with label  calculates somethingINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile 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).
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The INCLUDE action with label plumed.start.dat calculates somethingINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details FILEfile to be included=plumed.order.dat


# Target uniform distribution of the order parameter between 336 and 392 molecules
# i.e. between 6 and 7 layers, each of 56 molecules
umb1: ECV_UMBRELLAS_LINETarget a multiumbrella ensemble, by combining systems each with a parabolic bias potential at a different location. More details ARGthe labels of the scalar values that are input to this action=refcv.morethan-1 TEMP temperature=245.0 CV_MINthe minimum of the CV range to be explored=336.0 CV_MAXthe maximum of the CV range to be explored=392.0 SIGMAsigma of the umbrella Gaussians=1 BARRIERa 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_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. More details ARGthe label of the ECVs that define the expansion=umb1.* PACEhow often the bias is updated=2000 STRIDEthe 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 potentialPRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=500  ARGthe labels of the values that you would like to print to the file=* FILEthe name of the file on which to output these quantities=COLVAR
# --- End of included input ---