Project ID: plumID:23.016
Source: plumed_reweight_microsw_adr_bin.dat
Originally used with PLUMED version: 2.5.3
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
#MOLINFO STRUCTURE=adr_bin_ref.pdb
rbias:READRead quantities from a colvar file. More detailsFILE=COLVARthe name of the file from which to read these quantitiesVALUES=meta.rbiasthe values to read from the fileIGNORE_TIMEtm3-tm6_1:ignore the time in the colvar fileREADRead quantities from a colvar file. More detailsFILE=COLVARthe name of the file from which to read these quantitiesVALUES=tm3-tm6_1the values to read from the fileIGNORE_TIMEtm3-tm6_2:ignore the time in the colvar fileREADRead quantities from a colvar file. More detailsFILE=COLVARthe name of the file from which to read these quantitiesVALUES=tm3-tm6_2the values to read from the fileIGNORE_TIMENPxxY_i:ignore the time in the colvar fileREADRead quantities from a colvar file. More detailsFILE=COLVARthe name of the file from which to read these quantitiesVALUES=NPxxY_ithe values to read from the fileIGNORE_TIMEyy:ignore the time in the colvar fileREADRead quantities from a colvar file. More detailsFILE=COLVARthe name of the file from which to read these quantitiesVALUES=yythe values to read from the fileIGNORE_TIMEPIF_i:ignore the time in the colvar fileREADRead quantities from a colvar file. More detailsFILE=COLVARthe name of the file from which to read these quantitiesVALUES=PIF_ithe values to read from the fileIGNORE_TIMEtm5:ignore the time in the colvar fileREADRead quantities from a colvar file. More detailsFILE=COLVARthe name of the file from which to read these quantitiesVALUES=tm5the values to read from the fileIGNORE_TIMEignore the time in the colvar file
bias:REWEIGHT_METADCalculate the weights configurations should contribute to the histogram in a simulation in which a metadynamics bias acts upon the system. More detailsTEMP=310the system temperatureHISTOGRAM...Accumulate the average probability density along a few CVs from a trajectory. More detailsARG=tm3-tm6_1the quantities that are being used to construct the histogramBANDWIDTH=0.015the bandwidths for kernel density esimtationLOGWEIGHTS=biasthe logarithm of the quantity to use as the weights when calculating averagesLABEL=histo5a label for the action so that its output can be referenced in the input to other actionsGRID_MIN=0.58the lower bounds for the gridGRID_MAX=1.78the upper bounds for the gridGRID_BIN=150 ...the number of bins for the gridHISTOGRAM...Accumulate the average probability density along a few CVs from a trajectory. More detailsARG=NPxxY_ithe quantities that are being used to construct the histogramBANDWIDTH=0.007the bandwidths for kernel density esimtationLOGWEIGHTS=biasthe logarithm of the quantity to use as the weights when calculating averagesLABEL=histo6a label for the action so that its output can be referenced in the input to other actionsGRID_MIN=0.146the lower bounds for the gridGRID_MAX=0.644the upper bounds for the gridGRID_BIN=150 ...the number of bins for the gridHISTOGRAM...Accumulate the average probability density along a few CVs from a trajectory. More detailsARG=PIF_ithe quantities that are being used to construct the histogramBANDWIDTH=0.01the bandwidths for kernel density esimtationLOGWEIGHTS=biasthe logarithm of the quantity to use as the weights when calculating averagesLABEL=histo7a label for the action so that its output can be referenced in the input to other actionsGRID_MIN=0.08the lower bounds for the gridGRID_MAX=0.674the upper bounds for the gridGRID_BIN=150 ...the number of bins for the gridHISTOGRAM...Accumulate the average probability density along a few CVs from a trajectory. More detailsARG=yythe quantities that are being used to construct the histogramBANDWIDTH=0.03the bandwidths for kernel density esimtationLOGWEIGHTS=biasthe logarithm of the quantity to use as the weights when calculating averagesLABEL=histo9a label for the action so that its output can be referenced in the input to other actionsGRID_MIN=0.33the lower bounds for the gridGRID_MAX=1.78the upper bounds for the gridGRID_BIN=150 ...the number of bins for the gridHISTOGRAM...Accumulate the average probability density along a few CVs from a trajectory. More detailsARG=tm5the quantities that are being used to construct the histogramBANDWIDTH=0.03the bandwidths for kernel density esimtationLOGWEIGHTS=biasthe logarithm of the quantity to use as the weights when calculating averagesLABEL=histo10a label for the action so that its output can be referenced in the input to other actionsGRID_MIN=0.73the lower bounds for the gridGRID_MAX=1.66the upper bounds for the gridGRID_BIN=150 ...the number of bins for the gridHISTOGRAM...Accumulate the average probability density along a few CVs from a trajectory. More detailsARG=tm3-tm6_2the quantities that are being used to construct the histogramBANDWIDTH=0.015the bandwidths for kernel density esimtationLOGWEIGHTS=biasthe logarithm of the quantity to use as the weights when calculating averagesLABEL=histo13a label for the action so that its output can be referenced in the input to other actionsGRID_MIN=0.88the lower bounds for the gridGRID_MAX=2.19the upper bounds for the gridGRID_BIN=150 ...the number of bins for the grid
ff5:CONVERT_TO_FESConvert a histogram to a free energy surface. More detailsGRID=histo5the histogram that you would like to convert into a free energy surface (old syntax)TEMP=310the temperature at which you are operatingDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More detailsGRID=ff5the grid you would like to print (can also use ARG for specifying what is being printed)FILE=mw_fes_adr_bin_tm3-tm6_1.datthe file on which to write the grid
ff6:CONVERT_TO_FESConvert a histogram to a free energy surface. More detailsGRID=histo6the histogram that you would like to convert into a free energy surface (old syntax)TEMP=310the temperature at which you are operatingDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More detailsGRID=ff6the grid you would like to print (can also use ARG for specifying what is being printed)FILE=mw_fes_adr_bin_NPxxY.datthe file on which to write the grid
ff7:CONVERT_TO_FESConvert a histogram to a free energy surface. More detailsGRID=histo7the histogram that you would like to convert into a free energy surface (old syntax)TEMP=310the temperature at which you are operatingDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More detailsGRID=ff7the grid you would like to print (can also use ARG for specifying what is being printed)FILE=mw_fes_adr_bin_PIF_i.datthe file on which to write the grid
ff9:CONVERT_TO_FESConvert a histogram to a free energy surface. More detailsGRID=histo9the histogram that you would like to convert into a free energy surface (old syntax)TEMP=310the temperature at which you are operatingDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More detailsGRID=ff9the grid you would like to print (can also use ARG for specifying what is being printed)FILE=mw_fes_adr_bin_yy.datthe file on which to write the grid
ff10:CONVERT_TO_FESConvert a histogram to a free energy surface. More detailsGRID=histo10the histogram that you would like to convert into a free energy surface (old syntax)TEMP=310the temperature at which you are operatingDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More detailsGRID=ff10the grid you would like to print (can also use ARG for specifying what is being printed)FILE=mw_fes_adr_bin_tm5.datthe file on which to write the grid
ff13:CONVERT_TO_FESConvert a histogram to a free energy surface. More detailsGRID=histo13the histogram that you would like to convert into a free energy surface (old syntax)TEMP=310the temperature at which you are operatingDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More detailsGRID=ff13the grid you would like to print (can also use ARG for specifying what is being printed)FILE=mw_fes_adr_bin_tm3-tm6_2.datthe file on which to write the grid