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

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

vol: 
VOLUME
Calculate the volume of the simulation box. More details

The VOLUME action with label vol calculates a scalar quantity
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

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