Re: [AMBER] ligand charges for md

From: David Case <>
Date: Sun, 9 Dec 2018 21:08:51 +0000

On Sun, Dec 09, 2018, Fabian Glaser wrote:
>I would like to ask what would be a reasonably correct way to assign
>charges for the following ligand:

The simplest way is to get am1-bcc charges via antechamber (using the
"-c bcc" flag). Generally speaking, tests of this charge model over
many ligands shows good performance, but that doesn't mean it is by any
means the best choice for every ligand.

A second, popular, approach is to get RESP charges. The R.E.D. web
service (at is very popular
for working a single ligand. And their database may already have
charges for your ligand--it's worth a check.

I'm sure that in principle, one can use antechamber for this purpose,
even with Gaussian. But someone else will have to supply details here.

...hope this helps....dac

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Received on Sun Dec 09 2018 - 13:30:02 PST
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