Re: AMBER: RESP charge fitting using antechamber

From: FyD <>
Date: Sun, 30 Dec 2007 15:54:59 +0100

Quoting Wei Chen <>:

> I need to prepare a .prep file for a non-standard amino acid residue. I
> followed the procedure in the tutorial
> As a test, I generated a
> ACE-VAL-NME tripeptide. Going through all steps with antechamber and
> gaussian 03, I get a prep file for Valine. However, the charge of each atom
> is quite different from that in Could anybody tell me what
> the reason is?

You could also look at the tutorials .

First of all, charge values in the AMBER force fields are not reproducible:
& in particular the section:
"General information about molecular orientation and charge values"

For information about the Duan et al. FF see:

To compute charge values for central & terminal fragments see:

regards, Francois

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Received on Wed Jan 02 2008 - 06:07:06 PST
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