Processing tools for Gaussian AIMD


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An xyz file is a fairly common chemical file format (https://en.wikipedia.org/wiki/XYZ_file_format).

NWChem produces a slightly modified version in that the atomic velocities are included along with the coordinates so that there three additional columns. The coordinates are given in angstroms and the velocities are given in angstroms/femtosecond. The addition of the additional columns specifying the velocities often doesn't cause any problems for programs that read xyz files as they usually just ignore any information on a line past the three coordinates.