PLUMED-NEST

Project ID: plumID:19.027
Source: MulticanonicalSimulations/References/Temp500K/Distribution/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=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details. 

energy: 
READ
Read quantities from a colvar file. More details
 
FILE
the name of the file from which to read these quantities
=../COLVAR 
VALUES
the values to read from the file
=energy  
IGNORE_TIME
 ignore the time in the colvar file

The READ action with label energy calculates a scalar quantity
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
 ...
  
ARG
the input for this action is the scalar output from one or more other actions
=energy
  
GRID_MIN
the lower bounds for the grid
=-25000
  
GRID_MAX
the upper bounds for the grid
=-23500
  
GRID_BIN
the number of bins for the grid
=1000
  
BANDWIDTH
the bandwidths for kernel density estimation
=50
  
NORMALIZATION
 This controls how the data is normalized it can be set equal to true, false or ndata
=true
  
LABEL
a 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 a scalar quantity
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
 
GRID
the action that creates the grid you would like to output
=hh 
FILE
 the file on which to write the grid
=histoEne 
STRIDE
 the frequency with which the grid should be output to the file
=500 
FMT
the format that should be used to output real numbers
=%15.10f
ff: 
CONVERT_TO_FES
Convert a histogram, H(x), to a free energy surface using F(x) = -k_B T ln H(x). More details
 
GRID
the action that creates the input grid you would like to use
=hh 
TEMP
the temperature at which you are operating
=500.0
The CONVERT_TO_FES action with label ff calculates a scalar quantity
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
 
GRID
the action that creates the grid you would like to output
=ff 
FILE
 the file on which to write the grid
=fesEne 
STRIDE
 the frequency with which the grid should be output to the file
=500 
FMT
the format that should be used to output real numbers
=%15.10f

PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
 
FILE
the name of the file on which to output these quantities
=COLVAR 
STRIDE
 the frequency with which the quantities of interest should be output
=1