Project ID: plumID:21.024
Source: aladip/FES_03toGS_wat/plumed.dat
Originally used with PLUMED version: 2.4
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
# set up two variables for Phi and Psi dihedral anglesWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsSTRIDE=1the frequency with which molecules are reassembledENTITY0=1-22the atoms that make up a molecule that you wish to align
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
pm:PROPERTYMAPCalculate generic property maps. More detailsREFERENCE=reference.pdbthe pdb is needed to provide the various milestonesPROPERTY=Xthe property to be used in the indexing: this goes in the REMARK field of the referenceLAMBDA=1000 bvX:the lambda parameter is needed for smoothing, is in the units of plumedBIASVALUETakes the value of one variable and use it as a bias More detailsARG=pm.Xthe input for this action is the scalar output from one or more other actionsMETAD...Used to performed metadynamics on one or more collective variables. More detailsLABEL=metada label for the action so that its output can be referenced in the input to other actionsARG=phi,psithe input for this action is the scalar output from one or more other actionsPACE=500the frequency for hill additionHEIGHT=1.2the heights of the Gaussian hillsSIGMA=0.35,0.35the widths of the Gaussian hillsFILE=HILLSa file in which the list of added hills is storedBIASFACTOR=6.0use well tempered metadynamics and use this bias factorGRID_MIN=-pi,-pithe lower bounds for the gridGRID_MAX=pi,pithe upper bounds for the gridTEMP=300.0 ... METADthe system temperature - this is only needed if you are doing well-tempered metadynamics
# monitor the two variables and the metadynamics bias potentialPrint quantities to a file. More detailsSTRIDE=100the frequency with which the quantities of interest should be outputARG=phi,psi,pm.X,metad.bias,bvX.pm.X_biasthe 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