Thank you for the info sir.
I shall try this.
Regards
Vijay Manickam Achari
(Phd Student c/o Prof Rauzah Hashim)
Chemistry Department,
University of Malaya,
Malaysia
vjramana.gmail.com
On Friday, 10 January 2014, 4:48, FyD <fyd.q4md-forcefieldtools.org> wrote:
Dear Vijay Manickam Achari,
A given force field library (with a given set of charge values) can be
used for 2 enantiomers; however not for diastereoisomers.
You can convert an enantiomer into its image by transforming the x
coordinates into -x.
regards, Francois
> I have modelled a glycolipid molecule with sugar and two
> alkylchains. At the chain branching point there is a chiral center.
> I have used antechamber & glycam to generate a topology file for
> hat molecule.
>
> When I checked the modelcule with GAUSSVIEW, I notice it has "R"
> type stereochemistry. I used a tool called "invert" in the
> GAUSSVIEW software to model a "S" type stereochemical molecule.
>
> Now I want to generate a topology for the "S" type molecule.
>
> My question is can I use the same topology as I used for "R" type
> molecule for this new molecule or else I need to generate start from
> scratch?
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Received on Thu Jan 09 2014 - 22:00:03 PST
