Gromacs
2024.4
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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. | |
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.