Project ID: plumID:23.004
Source: BiasedCoexistence/IceIII/3-production/IceIII-265.0-2500.0/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
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.RESTARTActivate restart. More detailsNOswitch off restart - can be used to override the behavior of the MD engineENVIRONMENTSIMILARITY...Measure how similar the environment around atoms is to that found in some reference crystal structure. More detailsSPECIES=1-1944:3this keyword is used for colvars such as coordination numberSIGMA=0.0675the width to use for the gaussian kernelsCRYSTAL_STRUCTURE=CUSTOMTargeted crystal structureLABEL=refcva label for the action so that its output can be referenced in the input to other actionsREFERENCE_1=env1.pdbPDB files with relative distances from central atomREFERENCE_2=env2.pdbPDB files with relative distances from central atomREFERENCE_3=env3.pdbPDB files with relative distances from central atomREFERENCE_4=env4.pdbPDB files with relative distances from central atomREFERENCE_5=env5.pdbPDB files with relative distances from central atomREFERENCE_6=env6.pdbPDB files with relative distances from central atomREFERENCE_7=env7.pdbPDB files with relative distances from central atomREFERENCE_8=env8.pdbPDB files with relative distances from central atomREFERENCE_9=env9.pdbPDB files with relative distances from central atomREFERENCE_10=env10.pdbPDB files with relative distances from central atomREFERENCE_11=env11.pdbPDB files with relative distances from central atomREFERENCE_12=env12.pdbPDB files with relative distances from central atomMORE_THAN={CUBIC D_0=0.604 D_MAX=0.972} ... ENVIRONMENTSIMILARITYcalculate the number of variables that are more than a certain target value
# 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. More detailsARG=refcv.morethanthe input for this action is the scalar output from one or more other actionsTEMP=290temperatureCV_MIN=324.0the minimum of the CV range to be exploredCV_MAX=378.0the maximum of the CV range to be exploredSIGMA=1sigma of the umbrella GaussiansBARRIER=100 opes:a guess of the free energy barrier to be overcome (better to stay higher than lower)OPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. More detailsARG=umb1the label of the ECVs that define the expansionPACE=500how often the bias is updatedSTRIDE=3the frequency with which the forces due to the bias should be calculatedWALKERS_MPIswitch on MPI version of multiple walkersENVIRONMENTSIMILARITY...Measure how similar the environment around atoms is to that found in some reference crystal structure. More detailsSPECIES=1-1944:3this keyword is used for colvars such as coordination numberSIGMA=0.0675the width to use for the gaussian kernelsCRYSTAL_STRUCTURE=CUSTOMTargeted crystal structureLABEL=refcv2a label for the action so that its output can be referenced in the input to other actionsREFERENCE_1=env1.pdbPDB files with relative distances from central atomREFERENCE_2=env2.pdbPDB files with relative distances from central atomREFERENCE_3=env3.pdbPDB files with relative distances from central atomREFERENCE_4=env4.pdbPDB files with relative distances from central atomREFERENCE_5=env5.pdbPDB files with relative distances from central atomREFERENCE_6=env6.pdbPDB files with relative distances from central atomREFERENCE_7=env7.pdbPDB files with relative distances from central atomREFERENCE_8=env8.pdbPDB files with relative distances from central atomREFERENCE_9=env9.pdbPDB files with relative distances from central atomREFERENCE_10=env10.pdbPDB files with relative distances from central atomREFERENCE_11=env11.pdbPDB files with relative distances from central atomREFERENCE_12=env12.pdbPDB files with relative distances from central atomMORE_THAN={CUBIC D_0=0.763000 D_MAX=0.763001} ... ENVIRONMENTSIMILARITYcalculate the number of variables that are more than a certain target valuePrint quantities to a file. More detailsSTRIDE=500the frequency with which the quantities of interest should be outputARGthe input for this action is the scalar output from one or more other actionsFILE=COLVARthe name of the file on which to output these quantities