Re: [AMBER] problem with charge on iron in heme cysteine system

From: case <>
Date: Fri, 23 Dec 2011 09:50:51 -0500

On Fri, Dec 23, 2011, pancham lal gupta wrote:

> I have done charge calculation of cysteine bound heme
> i have charges of all atoms of heme cysteine system but surprisingly
> charge on iron is only 0.217647 but the formal charge on iron is +2.but
> in calculation i have got very less charge.

This is expected, and has been known for a long time. Assignment of charges
to atoms is somewhat arbitrary, but almost every scheme (including the simple
Mulliken populations that are in your Gaussian output) will lead to effective
charges on transition metals that are far smaller than their formal charges.


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Received on Fri Dec 23 2011 - 07:00:03 PST
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