Re: Patch link

From: Erik Nordgren (nordgren_at_sas.upenn.edu)
Date: Sun Jul 10 2011 - 03:27:51 CDT

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Hi Flavio,

Here is what I have used, for connecting a heme iron to a MET sulfur:

PRES PHMS 0.0 ! Patch residues must be 1-MET, 2-HEME.
BOND 1SD 2FE
ANGL 1CE 1SD 2FE 1CG 1SD 2FE
ANGL 1SD 2FE 2NA 1SD 2FE 2NB 1SD 2FE 2NC 1SD 2FE 2ND
DIHE 1CE 1SD 2FE 2NA

I suppose your patch for linking heme iron to CYS sulfur will be similar...
hope it helps,
Erik

On Fri, Jul 8, 2011 at 3:11 PM, flavio seixas <oivalf_nix_at_yahoo.com> wrote:

> Hi all,
>
> Does anyone knows how to create a patch for the conection of the Fe-Heme
> group to Cys-SG group?
>
> Recent topology files only contains PRES PHEM for Heme conection to
> Histidine group.
>
> Thanks for any help.
>
>
> Flavio
>
>

-- 
C. Erik Nordgren, Ph.D.
Dept. of Chemistry
University of Pennsylvania

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