AMBER Archive (2008)

Subject: Re: AMBER: about AM1-BCC in antechamber

From: David Mobley (dmobley_at_gmail.com)
Date: Fri Jan 18 2008 - 16:21:44 CST

Try reading the AM1-BCC papers by C. Bayly and others for a
description of the charge model.

On Jan 18, 2008 2:06 PM, Shun Zhu <id4zs2008_at_gmail.com> wrote:
> Hi everybody:
>
> I used antechamber recently to calculate AM1-BCC charges of a
> chemical compound. After comparing the charge for each atom in two files:
> ANTECHAMBER_AM1BCC.AC and ANTECHAMBER_AM1BCC_PRE.AC (I assume the charges in
> the first file are AM1-BCC charges and the charges in the second file are
> AM1 mulliken charges), I found that for some atoms they(the charges) are
> different and for other atoms they are identical. My question is "Is BCC
> here supposed to correct the AM1 charges for all atoms in a molecule or just
> some atoms?" or my previous assumption is incorrect? Thanks a lot!
>
>
> Shun Zhu
> University of Iowa
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