Synopsis

This analyzer periodically outputs values of all components of the potential energy to a file.

See also: McMd::McEnergyOutput

Parameters

The parameter file format is:

McEnergyOutput{
  interval           int
  outputFileName     string
}

with parameters

interval	number of steps between data samples
outputFileName	name of output file

Output

Instantaneous values of the total energy and its components are output to the file {outputFileName}.dat during a simulation, every interval time steps. Each row corresponds to one data sample. Relevant energy components are listed in the order:

[pair] [bond] [angle] [dihedral] [link] [external] [total]

Components of the energy that are not enabled in a simulation are not included. The file format used in a particular simulation is documented in {outputFileName}.prm, which is output at the end of the simulation.