ForceField Dihedral Parameters?

Konrad Hinsen hinsen@cnrs-orleans.fr
Tue, 1 Sep 1998 11:51:36 +0200


> MM2 and MM3 using the data that comes with Tinker. I think I've figured
> out most of what I need, but it isn't obvious what the numbers that
> AmberParameters.dihedralParameters returns mean. Can someone give a
> brief explanation?

Each tuple stands for one dihedral term and has three elements:
0: multiplicity (an integer)
1: the phase shift (in radians)
2: the energy prefactor (in kJ/mol)

>  I've been working slowly but steadily on the code to handle a moiety
> library for contructing complex artificial molecules that I mentioned
> back in March. It's gotten more complex than I originally expected,
> but I should have something worth releasing in another month, and will
> be giving a poster presentation on it at the next Foresight conference.

Sounds good!
-- 
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