Project ID: plumID:23.004
Source: BiasedCoexistence/IceIII/3-production/IceIII-275.0-2500.0/plumed.equil.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.ENVIRONMENTSIMILARITY...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
# Restraint lwall:LOWER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=refcv.morethanthe arguments on which the bias is actingAT=324the positions of the wallKAPPA=1.0the force constant for the wallEXP=2the powers for the wallsSTRIDE=5 uwall:the frequency with which the forces due to the bias should be calculatedUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=refcv.morethanthe arguments on which the bias is actingAT=378the positions of the wallKAPPA=1.0the force constant for the wallEXP=2the powers for the wallsSTRIDE=5the frequency with which the forces due to the bias should be calculatedENVIRONMENTSIMILARITY...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=COLVAR.EQUILthe name of the file on which to output these quantities