Files::PTS: Difference between revisions
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Navigation: [[Documentation]] / [[Files]] / [[File Formats]] / [[Files::PTS]] | Navigation: [[Documentation]] / [[Files]] / [[File Formats]] / [[Files::PTS]] | ||
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A PTS file format defines geometry and associated properties. The PTS file is an extended xyz file. All coordinates are in Å. Extensions are attached as named sections after coordinate specification. It is possible to put several points | A PTS file format defines geometry and associated properties. The PTS file is an extended xyz file. All coordinates are in Å. Extensions are attached as named sections after coordinate specification. Order of sections is free. It is possible to put several points into a single file and to form a stream of points. In this case, all sections must be supported by ffdevel. | ||
into a single file and to form a stream of points. In this case, all sections must be supported by ffdevel. | |||
{|class="wikitable" | {|class="wikitable" | ||
| Line 26: | Line 25: | ||
| ESP | | 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 in Å and value of ESP (not yet determined). | | 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 in Å and value of ESP (not yet determined). | ||
|} | |||
==Collective variables== | |||
Each CV has order index, followed by a CV type, and target value of CV. The list of currently supported CVs is provided in the following table: | |||
{|class="wikitable" | |||
| '''Type''' | |||
| '''Value unit''' | |||
| '''Description''' | |||
|- | |||
| B | |||
| Å | |||
| distance between two atoms specified by two atom indexes | |||
|- | |||
| A | |||
| deg | |||
| angle between three atoms specified by three atom indexes | |||
|- | |||
| D | |||
| deg | |||
| dihedral angle between four points specified by four atom indexes | |||
|} | |} | ||
| Line 64: | Line 84: | ||
0.03290468 -0.03371502 -0.03452875 | 0.03290468 -0.03371502 -0.03452875 | ||
CVS | CVS | ||
2 | |||
1 D 169.9998 5 8 11 13 | 1 D 169.9998 5 8 11 13 | ||
2 B 1.3456 5 11 | |||
</pre> | </pre> | ||