Project ID: plumID:19.063
Source: plumed_path.dat
Originally used with PLUMED version: 2.1
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
#RESTARTWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsENTITY0=1-4570the atoms that make up a molecule that you wish to alignENTITY1=28695-28736the atoms that make up a molecule that you wish to align
p:PATHMSDThis Colvar calculates path collective variables. More detailsREFERENCE=frameset.pdbthe pdb is needed to provide the various milestonesLAMBDA=148.2864349416589the lambda parameter is needed for smoothing, is in the units of plumedNEIGH_STRIDE=4how often the neighbor list needs to be calculated in time unitsNEIGH_SIZE=8size of the neighbor listMETADUsed to performed metadynamics on one or more collective variables. This action has hidden defaults. More detailsARG=p.sss,p.zzzthe input for this action is the scalar output from one or more other actionsSIGMA=0.1,0.01the widths of the Gaussian hillsHEIGHT=0.84the heights of the Gaussian hillsTEMP=310the system temperature - this is only needed if you are doing well-tempered metadynamicsBIASFACTOR=15use well tempered metadynamics and use this bias factorPACE=500 meta:the frequency for hill addition
uwall_z:UPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=p.zzzthe arguments on which the bias is actingAT=0.16the positions of the wallKAPPA=400000.0 lwall_s_o:the force constant for the wallLOWER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=p.sssthe arguments on which the bias is actingAT=2the positions of the wallKAPPA=20000.0 uwall_s_i:the force constant for the wallUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=p.sssthe arguments on which the bias is actingAT=81the positions of the wallKAPPA=20000.0the force constant for the wallPrint quantities to a file. More detailsARG=p.sss,p.zzz,uwall_z.bias,lwall_s_o.bias,uwall_s_i.biasthe input for this action is the scalar output from one or more other actionsSTRIDE=250the frequency with which the quantities of interest should be outputFILE=COLV_Paththe name of the file on which to output these quantitiesFMT=%8.4fthe format that should be used to output real numbers