Project ID: plumID:24.002
Source: MTD_ligand_design/BiCDMA/plumed.dat
Originally used with PLUMED version: 2.9
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 detailsLENGTH=Athe units of lengthsENERGY=kcal/molthe units of energyTIME=fs phi:the units of timeTORSIONCalculate a torsional angle. More detailsATOMS=1,3,4,6 psi:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=3,4,6,2 metad:the four atoms involved in the torsional angleMETAD...Used 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 actionsSIGMA=0.1,0.1the widths of the Gaussian hillsHEIGHT=0.12the heights of the Gaussian hillsPACE=1000the frequency for hill additionGRID_MIN=-pi,-pithe lower bounds for the gridGRID_MAX=pi,pithe upper bounds for the gridGRID_BIN=360,360the number of bins for the gridFILE=HILLS ...a file in which the list of added hills is storedPrint quantities to a file. More detailsARG=phi,psi,metad.biasthe input for this action is the scalar output from one or more other actionsSTRIDE=200the frequency with which the quantities of interest should be outputFILE=COLVARthe name of the file on which to output these quantities