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

From: David A Case <>
Date: Sun, 29 Jul 2018 08:13:16 -0400

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.


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Received on Sun Jul 29 2018 - 05:30:02 PDT
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