[gmx-users] opls parameters for heme

Valentin Gogonea v.gogonea at csuohio.edu
Mon Jun 5 14:15:53 CEST 2006

We have developed an accurate OPLS force field for P450 heme that  
includes O2 and thiolate ligands. The total charge is distributed  
among heme and ligands so this is not a force field for a standalone  
heme group. We did not deposit yet in contributions this force field  
but we can send you the force field if you want.


Valentin Gogonea
Assistant Professor of Chemistry
Department of Chemistry
Cleveland State University
Tel: 216-875-9717
Fax: 216-687-9298

Dear GMX users,

Just wanted to check, before going through the dirty job - does  
anybody have the opls parameters for heme? I didn't find these in the  

Thanks a lot,

Ran Friedman
Laser Laboratory for Fast Reactions in Biology
Department of Biochemistry
Faculty of Life Sciences
Tel-Aviv University
Tel. +972-3-6409824
Fax. +972-3-6409875

gmx-users mailing list    gmx-users at gromacs.org
Please don't post (un)subscribe requests to the list. Use the www  
interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20060605/925595ed/attachment.html>

More information about the gromacs.org_gmx-users mailing list