[gmx-users] Re: Gromacs vs HEME group

[David van der Spoel]

On Tue, 19 Feb 2002, Fernando Luis Barroso da Silva wrote:

>       My name is Fernando Barroso, and we exchanged a couple of
>messages
>       a while ago, when I was working at Lund University (Sweden). I am
>
>       writing you to request some information about GROMACS force
>       field. It seems that HEME group (with Fe) has a net charge of
>-2.0.
>       I am wondering...why is that?

No excuse, but it's historical. Hemes are usually ligated covalently
and then the charges are less important. Therefore the iron is neutral 
whereas it should be +2/+3 probably. I agree that there is little hope of 
any accurate result like it is now...

Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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