From: Erik Nordgren (nordgren_at_sas.upenn.edu)
Date: Sun Jul 10 2011 - 03:27:51 CDT
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,
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.
-- C. Erik Nordgren, Ph.D. Dept. of Chemistry University of Pennsylvania
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