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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Point file specification. | Point file specification. | ||
A point file is an extended xyz file. Extensions are attached as named sections after coordinate specification. | A point file is an extended xyz file. Coordinates are in Å. Extensions are attached as named sections after coordinate specification. | ||
{| | {|class="wikitable" | ||
| Section | | '''Section''' | ||
| Description | | '''Description''' | ||
|- | |- | ||
| ENERGY | | ENERGY | ||
| Line 11: | Line 11: | ||
|- | |- | ||
| GRADIENT | | GRADIENT | ||
| Gradient is provided in kcal/mol/ | | Gradient is provided in kcal/mol/Å in three columns starting from the next line. | ||
|- | |||
| HESSIAN | |||
| Hessian is provided in kcal/mol/Å^2 in 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. | |||
|} | |} | ||
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 in 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. |