Project ID: plumID:24.009
Source: adp_metad_sims/metad_bf_10_run-2/plumed_reweight.dat
Originally used with PLUMED version: 2.8-mod
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
UNITSThis command sets the internal units for the code. More detailsENERGY=kcal/molthe units of energyLENGTH=Athe units of lengthsTIME=psthe units of time
# set up two variables for Phi and Psi dihedral angles phi:TORSIONCalculate a torsional angle. More detailsATOMS=5,7,9,15 psi:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=7,9,15,17the four atoms involved in the torsional angle
metad:METADUsed to performed metadynamics on one or more collective variables. More detailsARG=phi,psithe input for this action is the scalar output from one or more other actionsPACE=1000000000the frequency for hill additionHEIGHT=0.0the heights of the Gaussian hillsSIGMA=0.3,0.3the widths of the Gaussian hillsFILE=hills_copy.data file in which the list of added hills is storedGRID_MIN=-pi,-pithe lower bounds for the gridGRID_MAX=pi,pithe upper bounds for the gridCALC_RCTcalculate the c(t) reweighting factor and use that to obtain the normalized bias [rbias=bias-rct]BIASFACTOR=10use well tempered metadynamics and use this bias factorRESTART=YESallows per-action setting of restart (YES/NO/AUTO)Print quantities to a file. More detailsARG=phi,psi,metad.biasthe input for this action is the scalar output from one or more other actionsSTRIDE=1the frequency with which the quantities of interest should be outputFILE=colvar_reweightthe name of the file on which to output these quantities