Project ID: plumID:21.018
Source: plumed_reweight/reweight_rho_hb.dat
Originally used with PLUMED version: 2.6
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
rho:READRead quantities from a colvar file. More detailsFILE=../test_data/rtp_coord.datthe name of the file from which to read these quantitiesVALUES=rhothe values to read from the fileIGNORE_FORCESuse this flag if the forces added by any bias can be safely ignoredIGNORE_TIMEhb:ignore the time in the colvar fileREADRead quantities from a colvar file. More detailsFILE=../test_data/HB.datthe name of the file from which to read these quantitiesVALUES=hbthe values to read from the fileIGNORE_FORCESuse this flag if the forces added by any bias can be safely ignoredIGNORE_TIMEmetad:ignore the time in the colvar fileREADRead quantities from a colvar file. More detailsFILE=../test_data/metad_data.datthe name of the file from which to read these quantitiesVALUES=metadthe values to read from the fileIGNORE_FORCESuse this flag if the forces added by any bias can be safely ignoredIGNORE_TIMEignore the time in the colvar file
weights:REWEIGHT_METADCalculate the weights configurations should contribute to the histogram in a simulation in which a metadynamics bias acts upon the system. More detailsTEMP=298the system temperatureARG=metad.rbiasthe biases that must be taken into account when reweightingHISTOGRAM...Accumulate the average probability density along a few CVs from a trajectory. More detailsARG=rho,hbthe quantity that is being averagedGRID_MIN=0,0the lower bounds for the gridGRID_MAX=3.8,15the upper bounds for the gridGRID_BIN=100,100the number of bins for the gridKERNEL=GAUSSIANthe kernel function you are usingBANDWIDTH=0.1,0.5the bandwidths for kernel density esimtationLOGWEIGHTS=weightsthe logarithm of the quantity to use as the weights when calculating averagesLABEL=hD ... HISTOGRAMa label for the action so that its output can be referenced in the input to other actions
ff:CONVERT_TO_FESConvert a histogram to a free energy surface. More detailsGRID=hDthe histogram that you would like to convert into a free energy surface (old syntax)TEMP=298the temperature at which you are operatingDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More detailsGRID=ffthe grid you would like to print (can also use ARG for specifying what is being printed)FILE=ff_output.datthe file on which to write the gridENDPLUMEDTerminate plumed input. More details