PLUMED-NEST

Project ID: plumID:19.027
Source: MulticanonicalSimulations/Multicanonical/Analysis/SampledDistribution/plumed.dat
Originally used with PLUMED version: 2.4-dev
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes

# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 

energy: READRead quantities from a colvar file. More details FILEthe name of the file from which to read these quantities=../COLVARtrim VALUESthe values to read from the file=energy  IGNORE_TIME ignore the time in the colvar file

The READ action with label energy calculates the following quantities:
 Quantity   
 Description  
energy..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsHISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ...
  ARGthe quantities that are being used to construct the histogram=energy
  GRID_MIN the lower bounds for the grid=-25000
  GRID_MAX the upper bounds for the grid=-23500
  GRID_BINthe number of bins for the grid=1000
  #KERNEL=DISCRETE
  BANDWIDTHthe bandwidths for kernel density esimtation=25
  #LOGWEIGHTS=weightsMetad,weights300
  NORMALIZATION This controls how the data is normalized it can be set equal to true, false or ndata=true
  LABELa label for the action so that its output can be referenced in the input to other actions=hh
... HISTOGRAM

The HISTOGRAM action with label hh calculates the following quantities:
 Quantity   
 Description  
hh.value
the estimate of the histogram as a function of the argument that was obtainedDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDthe grid you would like to print (can also use ARG for specifying what is being printed)=hh FILE the file on which to write the grid=histoEne STRIDE the frequency with which the grid should be output to the file=5000 FMTthe format that should be used to output real numbers=%15.10f
The DUMPGRID action with label  calculates somethingff: CONVERT_TO_FESConvert a histogram to a free energy surface. More details GRIDthe histogram that you would like to convert into a free energy surface (old syntax)=hh TEMPthe temperature at which you are operating=500.0
The CONVERT_TO_FES action with label ff calculates the following quantities:
 Quantity   
 Description  
ff.value
the free energy surfaceDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDthe grid you would like to print (can also use ARG for specifying what is being printed)=ff FILE the file on which to write the grid=fesEne STRIDE the frequency with which the grid should be output to the file=5000 FMTthe format that should be used to output real numbers=%15.10f

PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=* FILEthe name of the file on which to output these quantities=COLVAR STRIDE the frequency with which the quantities of interest should be output=1