MdEnergyOutput

Synopsis

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

See also

McMd::MdEnergyOutput

Parameters

The parameter file format is:

interval           int
outputFileName     string

in which

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] [kinetic] [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.