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=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 

RESTARTActivate restart. More details

The RESTART action with label  calculates somethingLOADLoads a library, possibly defining new actions. More details FILEfile to be loaded=../../../RefCV.cpp

energy: ENERGYCalculate the total potential energy of the simulation box. More details

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

The VOLUME action with label vol calculates the volume of simulation boxREFCVThis 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

HISTOGRAMAccumulate the average probability density along a few CVs from a trajectory. More details ...
  DATAan 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_BINthe number of bins for the grid=1000
  BANDWIDTHthe bandwidths for kernel density esimtation=0.05
  LABELa 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 obtainedDUMPGRIDOutput the function on the grid to a file with the PLUMED grid format. More details GRIDthe 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

PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=* FILEthe name of the file on which to output these quantities=COLVAR STRIDE the frequency with which the quantities of interest should be output=500