[gmx-users] what is the force function for proper dihedrals

Patrick Fuchs Patrick.Fuchs at ebgm.jussieu.fr
Fri Aug 31 17:44:39 CEST 2007

Hi Chris,
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 :
> Hello,
> 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.
> Thanks,
> Chris.
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Patrick FUCHS
Equipe de Bioinformatique Genomique et Moleculaire
INSERM U726, Universite Paris 7
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2, place Jussieu, 75251 Paris Cedex 05, FRANCE
Tel : +33 (0)1-44-27-77-16 - Fax : +33 (0)1-43-26-38-30
E-mail : Patrick.Fuchs at ebgm.jussieu.fr
Web Site: http://www.ebgm.jussieu.fr/~fuchs

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