Project ID: plumID:19.073
Source: Paper2_setup/plumed_mlb_h2o.dat
Originally used with PLUMED version: 2.4
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.GYRATIONCalculate the radius of gyration, or other properties related to it. More detailsLABEL=gyra label for the action so that its output can be referenced in the input to other actionsATOMS=1-60the group of atoms that you are calculating the Gyration Tensor forMASS_WEIGHTEDset the masses of all the atoms equal to oneMETAD...Used to performed metadynamics on one or more collective variables. More detailsARG=gyrthe input for this action is the scalar output from one or more other actionsSIGMA=0.01the widths of the Gaussian hillsHEIGHT=2.5the heights of the Gaussian hillsPACE=500the frequency for hill additionLABEL=metada label for the action so that its output can be referenced in the input to other actionsTEMP=298the system temperature - this is only needed if you are doing well-tempered metadynamicsBIASFACTOR=10use well tempered metadynamics and use this bias factorFILE=hills_mlb_h2oa file in which the list of added hills is storedGRID_MIN=-0.05the lower bounds for the gridGRID_MAX=1.0the upper bounds for the gridGRID_SPACING=0.002the approximate grid spacing (to be used as an alternative or together with GRID_BIN)GRID_SPARSE... METADuse a sparse grid to store hillsPrint quantities to a file. More detailsSTRIDE=100the frequency with which the quantities of interest should be outputARG=gyr,metad.biasthe input for this action is the scalar output from one or more other actionsFILE=colvar_mlb_h2o.datthe name of the file on which to output these quantitiesENDPLUMEDTerminate plumed input. More details