PLUMED-NEST

Project ID: plumID:19.081
Source: Na/01_Distributions/Liquid/plumed.dat
Originally used with PLUMED version: 2.6-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. 

RESTART
Activate restart. More details

The RESTART action with label  calculates something
LOAD
Loads a library, possibly defining new actions. More details
 
FILE
file to be loaded
=../../../RefCV.cpp

energy: 
ENERGY
Calculate the total potential energy of the simulation box. More details

The ENERGY action with label energy calculates somethingvol: 
VOLUME
Calculate the volume of the simulation box. More details

The VOLUME action with label vol calculates the volume of simulation box
REFCV
This action is not part of PLUMED and was included by using a LOAD command More details
 ...
 SPECIES=1-250
 SIGMA=0.065
 LATTICE_CONSTANTS=0.432
 CRYSTAL_STRUCTURE=BCC
 LABEL=refcv
 MORE_THAN={RATIONAL R_0=0.5 NN=12 MM=24}
 MEAN
... REFCV

HISTOGRAM
Accumulate the average probability density along a few CVs from a trajectory. More details
 ...
  
DATA
an alternative to the ARG keyword
=refcv
  
GRID_MIN
 the lower bounds for the grid
=-1.5
  
GRID_MAX
 the upper bounds for the grid
=1.5
  
GRID_BIN
the number of bins for the grid
=1000
  
BANDWIDTH
the bandwidths for kernel density esimtation
=0.05
  
LABEL
a label for the action so that its output can be referenced in the input to other actions
=hh
  
STRIDE
 the frequency with which to store data for averaging
=10
... 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 obtained
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)
=hh 
FILE
 the file on which to write the grid
=histo 
STRIDE
 the frequency with which the grid should be output to the file
=5000

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
=500