AMBER Archive (2008)

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

From: Junmei Wang (junmwang_at_gmail.com)
Date: Fri Jan 18 2008 - 23:31:06 CST

Hi, Shun
Yes, the charges in ANTECHAMBER_AM1BCC_PRE.AC are AM1 Mulliken charges and
those in ANTECHAMBER_AM1BCC.AC are AM1BCC charges. Bond charge correction
(BCC) is done for all the atoms. What is the output file format? And what
kinds of atoms have identical charges. If you send me your molecules, I
could help you figure out what's going on.

Best

Junmei

On Jan 18, 2008 4:21 PM, David Mobley <dmobley_at_gmail.com> wrote:

> 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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