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

Click on the labels of the actions for more information on what each action computes
tested onv2.10
tested onmaster
#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 details
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=1-192:3 SIGMA the width to use for the gaussian kernels=0.050 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=env1c.pdb REFERENCE_2PDB files with relative distances from central atom=env2c.pdb MORE_THANcalculate the number of variables that are more than a certain target value={RATIONAL R_0=0.5 NN=8 MM=16} MEAN calculate the mean of all the quantities ... ENVIRONMENTSIMILARITY
# Construct a bias potential
energy: ENERGYCalculate the total potential energy of the simulation box. More details
# Construct bias potential with OPES
ecv: ECV_MULTITHERMAL_MULTIBARICExpand a simulation to sample multiple temperatures and pressures. More details ... ARGthe labels of the potential energy and of the volume of the system=energy,vol TEMP temperature=330 TEMP_MINthe minimum of the temperature range=300 TEMP_MAXthe maximum of the temperature range=350 PRESSUREpressure=0.06022140857 PRESSURE_MINthe minimum of the pressure range=0.06022140857 PRESSURE_MAXthe maximum of the pressure range=0.06022140857 ...
ecv2: 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 CV_MINthe minimum of the CV range to be explored=0.0 CV_MAXthe maximum of the CV range to be explored=64.0 SIGMAsigma of the umbrella Gaussians=1.0 BARRIERa guess of the free energy barrier to be overcome (better to stay higher than lower)=150 TEMP temperature=330
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=ecv.*,ecv2.* FILE a file with the estimate of the relative Delta F for each component of the target and of the global c(t)=DeltaF.data PACEhow often the bias is updated=100 WALKERS_MPI switch on MPI version of multiple walkers
Q6Calculate sixth order Steinhardt parameters. This action is a shortcut. More details SPECIESthis keyword is used for colvars such as coordination number=1-192:3 SWITCHthe switching function that it used in the construction of the contact matrix={CUBIC D_0=0.3 D_MAX=0.35} VMEAN calculate the norm of the mean vector LABELa label for the action so that its output can be referenced in the input to other actions=q6
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