Dear JIomm,
A set of charge values can be used for two enantiomers.
Concerning diastereoisomers this is not that obvious... I think the
group of C. Simmerling has published a work about this last case.
(this topic was discussed several times in the Amber mailing list).
regards, Francois
> I have two queries related to chiral center in my structure. I have
> non-standard residue with one chiral center thus two configurations
> possible R and S, but I have RESP charges (using Gaussian output
> with antechamber) and paramters (gaff) for R configuration only.
>
> 1) Can I use same charges for S configuration as of R?
> 2) Also can same parameters be used for S as of R or I have to apply
> some improper term?
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Received on Tue Jun 12 2012 - 00:00:02 PDT
