Pair Potentials

Pair potential import/export

Import

File Types

Keyword Description

Options

Keyword Arguments Default Description

Export

File Types

Keyword Description
block Seven column format:
Column 1 r
Column 2 Full potential (original plus additional)
Column 3 Derivative of full potential
Column 4 Original potential
Column 5 Additional
Column 6 Exact potential (original, analytic)
Column 7 Exact potential (original, analytic derivative)
table TABLE file containing the full potential (original plus additional) suitable for use with the DL_POLY code.
Last modified February 24, 2023: Docs 1.0 (#1221) (6f6c04b7e)