PLUMED-NEST

Project ID: plumID:23.001
Source: EnhancedCoexistence/Liq-II/1-BiasedCoexistence/COEX_2000atm/240K/plumed.start.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=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 


INCLUDEIncludes 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 240 and 288 molecules
# i.e. between 5 and 6 layers, each of 48 molecules
The INCLUDE action with label  calculates somethingumb1: 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=240 CV_MINthe minimum of the CV range to be explored=432 CV_MAXthe maximum of the CV range to be explored=486.0 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=2000  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