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 GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=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 GRIDYou should use ARG instead of this keyword which was used in older versions of PLUMED and is provided for back compatibility only=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