Hi Lorenzo,
What you wrote sounds correct. I don't have the Parmscan code, so I am
simply sweeping the PK value for the torsional potential with a simple
script of my own to search for the best fit between QM and MM profiles. My
main concern I suppose is that I do not have a correct QM profile,
therefore I may be parameterizing the PK value to recreate an inaccurate
profile.
-ryan
On Thu, Feb 9, 2012 at 3:47 AM, Lorenzo Gontrani <l.gontrani.caspur.it>wrote:
> 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.
>
> Best regards
>
> Lorenzo
>
> --
> =======================================
> Lorenzo Gontrani
> Research associate of EDXD group
> University of Rome "La Sapienza"
>
> GSM +39 338 7615798
> Email l DOT gontrani AT caspur DOT it
> Webpage: http://webcaminiti/gontrani.html
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Received on Fri Feb 10 2012 - 14:30:02 PST
