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gmx_potfit Struct Reference

Description

Helper structure for potential fitting.

Public Attributes

realdegangle
 Set of angles for which the potential is calculated. More...
 
realV
 Potential for the different angles.
 
matrix * rotmat
 Rotation matrix corresponding to the angles.
 

Member Data Documentation

real* gmx_potfit::degangle

Set of angles for which the potential is calculated.

The optimum fit is determined as the angle for with the potential is minimal.


The documentation for this struct was generated from the following file: