It is more clear now: thanks a lot.
I would also like to apologize for the double mail: I thought I had problems with the first one, so I sent a new one.
Kind regards,
Tommaso Casalini
Postdoctoral fellow.ETH Zuerich
-----Original Message-----
From: case [mailto:david.case.rutgers.edu]
Sent: Samstag, 11. Juli 2015 14:41
To: AMBER Mailing List
Subject: Re: [AMBER] About charge derivation for enantiomeric molecules
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.
...dac
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Received on Sat Jul 11 2015 - 06:00:03 PDT
