Project ID: plumID:19.030
Source: plumed_2.dat
Originally used with PLUMED version: 2.5.1
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=1-176 helix1 : COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=1-88 helix2 : COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=89-176 dist : DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=helix1,helix2 METADUsed to performed metadynamics on one or more collective variables. More details ARGthe labels of the scalars on which the bias will act=dist SIGMAthe widths of the Gaussian hills=0.05 HEIGHTthe heights of the Gaussian hills=0.05 PACEthe frequency for hill addition=5000 TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=323 BIASFACTORuse well tempered metadynamics and use this bias factor=10 GRID_MINthe lower bounds for the grid=-0.5 GRID_MAXthe upper bounds for the grid=7.5 GRID_BINthe number of bins for the grid=400 FILE a file in which the list of added hills is stored=HILLS UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=dist ATthe positions of the wall=4.5 KAPPAthe force constant for the wall=3000 LABELa label for the action so that its output can be referenced in the input to other actions=uwall LOWER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=dist ATthe positions of the wall=0.0 KAPPAthe force constant for the wall=3000 LABELa label for the action so that its output can be referenced in the input to other actions=lwall
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=* STRIDE the frequency with which the quantities of interest should be output=100 FILEthe name of the file on which to output these quantities=COLVAR