[gmx-users] what is the force function for proper dihedrals
Patrick.Fuchs at ebgm.jussieu.fr
Fri Aug 31 17:44:39 CEST 2007
I've been searching for this as well. You might get some clues in the
following article, but I didn't have time to read it:
T. Schlick, "A Recipe for Evaluating and Differentiating Cos phi
Expressions", J. Comp. Chem., 10:951-956, May (1989)
I'm interested if you find any pointer to a book or paper on this issue.
Chris Neale a écrit :
> The manual does a good job at explaining the potential energy function
> for all types of interactions. For bonded interactions the manual also
> describes the force function for every type except dihedrals. The
> Allan and Tildesley bool also lacks this information. It's one thing
> to know that the force is the negative gradient of the potential
> energy, but for proper dihedrals it is not trivial to determine this.
> If anybody knows the force function for proper dihedrals then I would
> greatly appreciate a reply.
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