Files::PTS
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 in Å and value of ESP (not yet determined). |
Example
14
extracted from gaussian
6 0.13230016 0.00000077 -1.95468488
1 0.76809047 0.88672039 -2.09551250
1 -0.62227433 0.00000027 -2.75333837
1 0.76809127 -0.88671834 -2.09551220
6 -0.51108991 0.00000067 -0.56887531
1 -1.16736722 -0.88018194 -0.46376311
1 -1.16736732 0.88018319 -0.46376304
6 0.51109004 0.00000067 0.56887531
1 1.16736736 -0.88018195 0.46376311
1 1.16736747 0.88018319 0.46376303
6 -0.13230001 0.00000077 1.95468489
1 -0.76809113 -0.88671834 2.09551220
1 0.62227447 0.00000027 2.75333837
1 -0.76809032 0.88672039 2.09551250
ENERGY
-99324.33757012
GRADIENT
0.11579154 0.00000710 -0.16491661
-0.03290464 -0.03371546 0.03452853
0.00516174 -0.00000388 0.07031637
-0.03290310 0.03371450 0.03453062
-0.20334654 0.00000002 0.17824297
0.03625131 0.05934802 -0.03143532
0.03625573 -0.05935031 -0.03143510
0.20334573 0.00000003 -0.17824440
-0.03625143 0.05934780 0.03143565
-0.03625584 -0.05935008 0.03143544
-0.11578914 0.00000710 0.16491851
0.03290314 0.03371407 -0.03453083
-0.00516318 -0.00000389 -0.07031707
0.03290468 -0.03371502 -0.03452875