Files::PTS: Difference between revisions

Revision as of 12:37, 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 in Å and value of ESP (not yet determined).

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 | 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.
+| 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).
 |}