Description

Helper structure for potential fitting.

Public Attributes
real *	degangle
	Set of angles for which the potential is calculated. More...

real *	V
	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: