Project ID: plumID:23.004
Source: BiasedCoexistence/IceIII/3-production/IceIII-260.0-2500.0/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 onv2.10
tested onmaster
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 

RESTARTActivate restart. More details NO switch off restart - can be used to override the behavior of the MD engine
ENVIRONMENTSIMILARITYMeasure how similar the environment around atoms is to that found in some reference crystal structure. This action is a shortcut and it has hidden defaults. More details ... SPECIESthis keyword is used for colvars such as coordination number=1-1944:3 SIGMA the width to use for the gaussian kernels=0.0675 CRYSTAL_STRUCTURE Targeted crystal structure=CUSTOM LABELa label for the action so that its output can be referenced in the input to other actions=refcv REFERENCE_1PDB files with relative distances from central atom=env1.pdb REFERENCE_2PDB files with relative distances from central atom=env2.pdb REFERENCE_3PDB files with relative distances from central atom=env3.pdb REFERENCE_4PDB files with relative distances from central atom=env4.pdb REFERENCE_5PDB files with relative distances from central atom=env5.pdb REFERENCE_6PDB files with relative distances from central atom=env6.pdb REFERENCE_7PDB files with relative distances from central atom=env7.pdb REFERENCE_8PDB files with relative distances from central atom=env8.pdb REFERENCE_9PDB files with relative distances from central atom=env9.pdb REFERENCE_10PDB files with relative distances from central atom=env10.pdb REFERENCE_11PDB files with relative distances from central atom=env11.pdb REFERENCE_12PDB files with relative distances from central atom=env12.pdb MORE_THANcalculate the number of variables that are more than a certain target value={CUBIC D_0=0.604 D_MAX=0.972} ... ENVIRONMENTSIMILARITY
# Target uniform distribution of the order parameter between 324 and 378 molecules # i.e. between 6 and 7 (half)layers, each of 54 molecules umb1: ECV_UMBRELLAS_LINETarget a multiumbrella ensemble, by combining systems each with a parabolic bias potential at a different location. This action has hidden defaults. More details ARGthe labels of the scalar values that are input to this action=refcv.morethan TEMP temperature=290 CV_MINthe minimum of the CV range to be explored=324.0 CV_MAXthe maximum of the CV range to be explored=378.0 SIGMAsigma of the umbrella Gaussians=1 BARRIERa guess of the free energy barrier to be overcome (better to stay higher than lower)=100 opes: OPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. This action has hidden defaults. More details ARGthe label of the ECVs that define the expansion=umb1.* PACEhow often the bias is updated=500 STRIDEthe frequency with which the forces due to the bias should be calculated=3 WALKERS_MPI switch on MPI version of multiple walkers
ENVIRONMENTSIMILARITYMeasure how similar the environment around atoms is to that found in some reference crystal structure. This action is a shortcut and it has hidden defaults. More details ... SPECIESthis keyword is used for colvars such as coordination number=1-1944:3 SIGMA the width to use for the gaussian kernels=0.0675 CRYSTAL_STRUCTURE Targeted crystal structure=CUSTOM LABELa label for the action so that its output can be referenced in the input to other actions=refcv2 REFERENCE_1PDB files with relative distances from central atom=env1.pdb REFERENCE_2PDB files with relative distances from central atom=env2.pdb REFERENCE_3PDB files with relative distances from central atom=env3.pdb REFERENCE_4PDB files with relative distances from central atom=env4.pdb REFERENCE_5PDB files with relative distances from central atom=env5.pdb REFERENCE_6PDB files with relative distances from central atom=env6.pdb REFERENCE_7PDB files with relative distances from central atom=env7.pdb REFERENCE_8PDB files with relative distances from central atom=env8.pdb REFERENCE_9PDB files with relative distances from central atom=env9.pdb REFERENCE_10PDB files with relative distances from central atom=env10.pdb REFERENCE_11PDB files with relative distances from central atom=env11.pdb REFERENCE_12PDB files with relative distances from central atom=env12.pdb MORE_THANcalculate the number of variables that are more than a certain target value={CUBIC D_0=0.763000 D_MAX=0.763001} ... ENVIRONMENTSIMILARITY
PRINTPrint 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