[gmx-users] Re: Gromacs vs HEME group

David van der Spoel spoel at xray.bmc.uu.se
Tue Feb 19 20:44:40 CET 2002

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

>       My name is Fernando Barroso, and we exchanged a couple of
>       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
>       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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