Dear Lorenzo,
> Dear Ryan, I have a question for you. As far as I know (look at some
> literature by Jorgensen and A. Padua, for instance), the torsional
> profile should be fit to the difference between ab initio profile and
> MM profile (both with the torsion under study frozen), to subtract the
> 1,4 terms of the force field. I suppose that this is done implicitly
> in GAFF parametrization, by using Wang's code PARMSCAN. But maybe I am
> wrong.
parmscan is compatible with plep and not with LEaP. This makes its use
not that straighforward nowadays...
regards, Francois
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Received on Thu Feb 09 2012 - 04:30:02 PST
