Re: [AMBER] About charge derivation for enantiomeric molecules

From: case <>
Date: Sat, 11 Jul 2015 08:41:25 -0400

On Sat, Jul 11, 2015, Tommaso Casalini wrote:
> I tried to compute a set of charge for each enantiomer. The sets of charges
> have some discrepancies (they are not very dramatic, but there are) because
> according to DFT optimization at B3LYP/6-31g(d,p) level of theory they are
> not exactly mirrored. Maybe I should try an higher level of theory (MP2 or
> so).

No: you need a tighter level of geometry convergence, so that the two
conformers are exact mirror images. But you are going to a lot of work to
demonstrate what you already know in advance: the charge distribution in the
two enantiomers is going the same. You only need to consider one of them.
If you want to do a multi-conformer fit, you also need to include only one set
of conformers.


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Received on Sat Jul 11 2015 - 06:00:02 PDT
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