PLUMED-NEST

Project ID: plumID:20.005
Source: input_data/classical/reweighting/reweighting.dat
Originally used with PLUMED version: 2.5
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

p1: 
READ
Read quantities from a colvar file. More details
 
FILE
the name of the file from which to read these quantities
=../test_data/metad_data.dat 
VALUES
the values to read from the file
=p1 
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 p1 calculates the following quantities:
 Quantity   
 Description  
p1..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsmetad: 
READ
Read quantities from a colvar file. More details
 
FILE
the name of the file from which to read these quantities
=../test_data/metad_data.dat 
VALUES
the values to read from the file
=metad 
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 metad calculates the following quantities:
 Quantity   
 Description  
metad..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsweights: 
REWEIGHT_METAD
Calculate the weights configurations should contribute to the histogram in a simulation in which a metadynamics bias acts upon the system. More details
 
TEMP
the system temperature
=310.15 
ARG
 the biases that must be taken into account when reweighting
=metad.rbias

The REWEIGHT_METAD action with label weights calculates the following quantities:
 Quantity   
 Description  
weights.value
the weight to use for this frame to negate the effect the metadynamics bias
HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
 ...
  
ARG
the quantities that are being used to construct the histogram
=p1.s,p1.z
  
GRID_MIN
 the lower bounds for the grid
=0,-0.2
  
GRID_MAX
 the upper bounds for the grid
=12,0.3
  
GRID_BIN
the number of bins for the grid
=200,200
  
KERNEL
 the kernel function you are using
=DISCRETE
  
LOGWEIGHTS
the logarithm of the quantity to use as the weights when calculating averages
=weights
  
LABEL
a label for the action so that its output can be referenced in the input to other actions
=hD
... HISTOGRAM

The HISTOGRAM action with label hD calculates the following quantities:
 Quantity   
 Description  
hD.value
the estimate of the histogram as a function of the argument that was obtainedff: 
CONVERT_TO_FES
Convert a histogram to a free energy surface. More details
 
GRID
the histogram that you would like to convert into a free energy surface (old syntax)
=hD 
TEMP
the temperature at which you are operating
=310.15
The CONVERT_TO_FES action with label ff calculates the following quantities:
 Quantity   
 Description  
ff.value
the free energy surface
DUMPGRID
Output the function on the grid to a file with the PLUMED grid format. More details
 
GRID
the 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
=rew_fes.dat


The DUMPGRID action with label  calculates something
ENDPLUMED
Terminate plumed input. More details