McNVTChemicalPotential

Synopsis

This analyzer computes the chemical potential of a linear molecule, using a configuration bias insertion algorithm.

TODO: The parameter file format and meaning of the parameters for this analyzer are not well documented. Input required from class author T. Ghasimakbari.

See also

McMd::McNVTChemicalPotential

McMd::PairSelector.

Parameters

The parameter file format is:

McNVTChemicalPotential{
  interval           int
  outputFileName     string
  nSamplePerBlock    int
  nTrial             int
  nMolecule          int
  speciesId          int
  EMin               double
  EMax               double
  EenBin             double
  Emin               double
  Emax               double
  EcnBin             double
  Emmin              double
  Emmax              double
  EmnBin             double
  BRmin              double
  BRmax              double
  BRnBin             double
}

in which

interval	number of steps between data samples
outputFileName	name of output file
nSamplePerBlock	number of samples per block average
speciesId	integer index of molecule species

Output

During the simulation, if nSamplePerBlock > 0, block averages are output to the file {outputFileName}.dat. If nSamplePerBlock == 0, this file is not created.

At the end of the simulation:

• parameters are echoed to file {outputFileName}.prm
• the average and error analysis info are output to {outputFileName}.ave