Project ID: plumID:21.002
Source: Crystallization/IceIc/64molecules/Multithermal/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
#SETTINGS NREPLICAS=2# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.
#RESTART
vol:VOLUMECalculate the volume of the simulation box. More detailsENVIRONMENTSIMILARITY...Measure how similar the environment around atoms is to that found in some reference crystal structure. More detailsSPECIES=1-192:3this keyword is used for colvars such as coordination numberSIGMA=0.050the 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=env1c.pdbPDB files with relative distances from central atomREFERENCE_2=env2c.pdbPDB files with relative distances from central atomMORE_THAN={RATIONAL R_0=0.5 NN=8 MM=16}calculate the number of variables that are more than a certain target valueMEAN... ENVIRONMENTSIMILARITYcalculate the mean of all the quantities
# Construct a bias potential
energy:ENERGYCalculate the total potential energy of the simulation box. More details
# Construct bias potential with OPES
ecv:ECV_MULTITHERMAL_MULTIBARIC...Expand a simulation to sample multiple temperatures and pressures. More detailsARG=energy,volthe labels of the potential energy and of the volume of the systemTEMP=330temperatureTEMP_MIN=300the minimum of the temperature rangeTEMP_MAX=350the maximum of the temperature rangePRESSURE=0.06022140857pressurePRESSURE_MIN=0.06022140857the minimum of the pressure rangePRESSURE_MAX=0.06022140857 ...the maximum of the pressure range
ecv2: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 actionsCV_MIN=0.0the minimum of the CV range to be exploredCV_MAX=64.0the maximum of the CV range to be exploredSIGMA=1.0sigma of the umbrella GaussiansBARRIER=150a guess of the free energy barrier to be overcome (better to stay higher than lower)TEMP=330temperature
opes:OPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. More detailsARG=ecv.*,ecv2the label of the ECVs that define the expansionFILE=DeltaF.dataa file with the estimate of the relative Delta F for each component of the target and of the global c(t)PACE=100how often the bias is updatedWALKERS_MPIswitch on MPI version of multiple walkersQ6Calculate sixth order Steinhardt parameters. More detailsSPECIES=1-192:3this keyword is used for colvars such as coordination numberSWITCH={CUBIC D_0=0.3 D_MAX=0.35}the switching function that it used in the construction of the contact matrixVMEANcalculate the norm of the mean vectorLABEL=q6a label for the action so that its output can be referenced in the input to other actionsPrint 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