Project ID: plumID:19.079
Source: nest/tio2_glu/plumed.dat
Originally used with PLUMED version: 2.4.2
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.
# Ref atom on surf ref : GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=2572 # Entire peptide COM to surface c : COMCalculate the center of mass for a group of atoms. More details ATOMSthe list of atoms which are involved the virtual atom's definition=1-27 d : DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=ref,c COMPONENTS calculate the x, y and z components of the distance separately and store them as label NOPBC ignore the periodic boundary conditions when calculating distances
METADUsed to performed metadynamics on one or more collective variables. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=mtd ARGthe labels of the scalars on which the bias will act=d.z PACEthe frequency for hill addition=1000 BIASFACTORuse well tempered metadynamics and use this bias factor=10 HEIGHTthe heights of the Gaussian hills=2.0 SIGMAthe widths of the Gaussian hills=0.01 FILE a file in which the list of added hills is stored=HILLS GRID_MINthe lower bounds for the grid=-1 GRID_MAXthe upper bounds for the grid=10 WALKERS_MPI Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR ... METAD
## wall UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=d.z ATthe positions of the wall=3.0 KAPPAthe force constant for the wall=50000 LABELa label for the action so that its output can be referenced in the input to other actions=uwall
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=1000 FILEthe name of the file on which to output these quantities=COLVAR