AMBER Archive (2007)

Subject: Re: AMBER: Antechamber

From: David Mobley (dmobley_at_gmail.com)
Date: Tue Nov 06 2007 - 11:15:33 CST

> Dear Amber community,
> I am working on a heme protein and wondering if I can calculate the charges
> on HEME using antechamber. If anybody has any prior experience in this then
> please let me know.
> thanks in advance.

Try searching the list, as hemes often come up on the list. The basic
answer is yes and no: Yes you can use antechamber to do the RESP
fitting, but no because you have to have output from a QM code in
order to fit the electrostatic potential. The charges antechamber can
compute internally (i.e. AM1-BCC) will be ridiculously wrong for a
heme because of the metal.

David

> s
>
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