Given a file containing three columns (atom type names, epsilon and sigma values, separated by spaces - essentially the format used by the DL_POLY FIELD file in the 'vdw' section) gengg will output the full list of self and cross-terms, using geometric mixing rules for the parameters.

Basic Usage

gengg <PARAMfile>

Where:

  • <PARAMfile> is the name of the file containing atomtype name, epsilon, and sigma values, separated by spaces

Switches

None.

Output

The full list of cross terms is written to stdout.