Re: [AMBER] Gaff vs Gaff2 when using antechamber to generate charges

From: Yuliana Bosken <>
Date: Sun, 29 Jul 2018 10:23:42 -0700

Thank you for your reply. Attached are the mol2 file and the two versions
of prepc file that I get. We use Amber16 and AmberTools16, I may have
upgraded to AmberTools 17 on one of the computers I am using but I am not
quite sure and I don't know how to check the version.
Thank you,

On Sun, Jul 29, 2018 at 5:13 AM, David A Case <>

> On Sat, Jul 28, 2018, Yuliana Bosken wrote:
> > I used antechamber to generate charges for my ligand. However, for some
> > reason when I select gaff for atom type I get different charges than
> gaff2.
> > Is that normal or I am doing something wrong?
> Thanks for the report.
> Can you post the igp.mol2 file you are using as input, so we can explore
> this behavior? (I could convert prepc files, but you only gave a part
> of the prepc file, so it would be best to make sure I'm using the same
> inputs that you are.)
> Also, please let us know which version of AmberTools you are using.
> ...regards...dac
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Yuliana Bosken

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Received on Sun Jul 29 2018 - 10:30:02 PDT
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