Thanks FyD,
I have one chiral center (enantiomer only).
Actually I wish to perform "packing arrangement" study with repeating same residue (that is one packing arrangement having repeating residue with R configuration and another with residue having S). So I was just thinking anything special to be considered for parameters or charges.
thanks and regards,
________________________________
From: FyD <fyd.q4md-forcefieldtools.org>
To: AMBER Mailing List <amber.ambermd.org>
Sent: Tuesday, June 12, 2012 12:09 PM
Subject: Re: [AMBER] parameters and charges for R and S Configurations
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 - 02:00:04 PDT
