Files::PTS: Difference between revisions
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(Created page with "Point file specification. A point file is an extended xyz file. Extensions are attached as named sections after coordinate specification. {| | Section | Description |- | EN...") |
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Revision as of 14:23, 22 January 2019
Point file specification.
A point file is an extended xyz file. Extensions are attached as named sections after coordinate specification.
| Section | Description |
| ENERGY | Energy in kcal/mol is provided on the next line. |
| GRADIENT | Gradient is provided in kcal/mol/A in three columns starting from the next line. |