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 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. |