> > In that case, you might want to read the dihedral code in leap. I
> > wouldn't trust my memory/opinions of such complicated code 10 years
> > or so after I worked on it, and after others have taken it over for
> > several years.
>
> Ok, that's what I'll do then. Can you point me to which files/routines contain the relevant code? It looks like part is in parmSet.c, and possibly ModelAssignTorsionsAround() in model.c, but I don't entirely understand how that routine is used yet. Anything else?
>
It was all in one big routine last I looked. Sorry, I've forgotten
the file name. Another wrinkle in it is handling improper and proper
torsions.
Bill
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Received on Tue Oct 04 2011 - 16:00:03 PDT
