Project ID: plumID:20.033
Source: ANALYSIS/plumed_histogram.dat
Originally used with PLUMED version: 2.6
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
rmsd_closed:READRead quantities from a colvar file. More detailsFILE=COLVAR_finalthe name of the file from which to read these quantitiesVALUES=rmsd_closed_charmm_6vxxthe values to read from the fileIGNORE_TIMErmsd_open:ignore the time in the colvar fileREADRead quantities from a colvar file. More detailsFILE=COLVAR_finalthe name of the file from which to read these quantitiesVALUES=rmsd_openthe values to read from the fileIGNORE_TIMEignore the time in the colvar filePrint quantities to a file. More detailsARG=rmsd_closed,rmsd_openthe input for this action is the scalar output from one or more other actionsFILE=checkthe name of the file on which to output these quantities
#rw: REWEIGHT_METAD TEMP=300HISTOGRAM...Accumulate the average probability density along a few CVs from a trajectory. More detailsARG=rmsd_closed,rmsd_openthe quantity that is being averagedGRID_MIN=0,0the lower bounds for the gridGRID_MAX=2.0,2.0the upper bounds for the gridGRID_BIN=200,200the number of bins for the gridBANDWIDTH=0.01,0.01 #KERNEL=discrete #LOGWEIGHTS=rwthe bandwidths for kernel density esimtationLABEL=hh ... HISTOGRAMa label for the action so that its output can be referenced in the input to other actionsDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More detailsGRID=hhthe grid you would like to print (can also use ARG for specifying what is being printed)FILE=histothe file on which to write the gridSTRIDE=10000the frequency with which the grid should be output to the fileCONVERT_TO_FESConvert a histogram to a free energy surface. More detailsGRID=hhthe histogram that you would like to convert into a free energy surface (old syntax)LABEL=FES_tempa label for the action so that its output can be referenced in the input to other actionsTEMP=300the temperature at which you are operatingDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More detailsGRID=FES_tempthe grid you would like to print (can also use ARG for specifying what is being printed)FILE=fes_reweighted.datthe file on which to write the gridSTRIDE=10000the frequency with which the grid should be output to the file