Files::PTS: Difference between revisions
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| HESSIAN | | HESSIAN | ||
| Hessian is provided in kcal/mol/Å^2 | | Hessian is provided in kcal/mol/Å^2 as the full square matrix. | ||
|- | |- | ||
| WEIGHT | | WEIGHT | ||
Revision as of 13:31, 4 March 2019
Point file specification.
A point file is an extended xyz file. Coordinates are in Å. 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/Å in three columns starting from the next line. |
| HESSIAN | Hessian is provided in kcal/mol/Å^2 as the full square matrix. |
| WEIGHT | weight of the point |
| CVS | definition of collective variables for geometry restraining. The next line contains number of CVs. Description of each CV then follows. |
| ESP | definition of electrostatic potential. The next line contains number of ESP points, followed by ESP points. Each ESP point has x, y, and z coordinate and value of ESP. |