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.
Cheers,
Patrick
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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