Synopsis

This analyzer computes an average nonbonded pair energy, and optionally outputs block averages during the simulation.

See also: McMd::McPairEnergyAverage; McMd::PairSelector.

Parameters

The parameter file format is:

McPairEnergyAverage{
  interval           int
  outputFileName     string
  nSamplePerBlock    int
  selector           McMd::PairSelector
}

in which

interval	number of steps between data samples
outputFileName	name of output file
speciesId	integer index of molecule species
nSamplePerBlock	number of samples per block average
selector	McMd::PairSelector object that specficies which types of pair should be included

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