PLUMED-NEST

Project ID: plumID:19.071
Source: MFI_paper_scripts/reweighting/plumed_FB_rewe.dat
Originally used with PLUMED version: 2.4
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

p: READRead quantities from a colvar file. More details  FILEthe name of the file from which to read these quantities=./position VALUESthe values to read from the file=p.x IGNORE_FORCES use this flag if the forces added by any bias can be safely ignored IGNORE_TIME ignore the time in the colvar file

The READ action with label p calculates the following quantities:
 Quantity   
 Description  
p..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsEXTERNALCalculate a restraint that is defined on a grid that is read during start up More details ARGthe labels of the scalars on which the bias will act=p.x FILEthe name of the file containing the external potential=grid.dat LABELa label for the action so that its output can be referenced in the input to other actions=metad

The EXTERNAL action with label metad calculates the following quantities:
 Quantity   
 Description  
metad.bias
the instantaneous value of the bias potentialbias: REWEIGHT_BIASCalculate weights for ensemble averages that negate the effect the bias has on the region of phase space explored More details TEMPthe system temperature=120

The REWEIGHT_BIAS action with label bias calculates the following quantities:
 Quantity   
 Description  
bias.value
the weight to use for this frame to negate the effect the biasHISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ...
  ARGthe quantities that are being used to construct the histogram=p.x
  GRID_MIN the lower bounds for the grid=-2.6
  GRID_MAX the upper bounds for the grid=2.6
  GRID_BINthe number of bins for the grid=500
  BANDWIDTHthe bandwidths for kernel density esimtation=0.04
  LOGWEIGHTSthe logarithm of the quantity to use as the weights when calculating averages=bias
  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 obtainedff: 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=120 


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=fes STRIDE the frequency with which the grid should be output to the file=500