[gmx-users] problem with FeS cluster

[subarna thakur]

Hi
I have gone through the material you have earlier mentioned but  I am still in dark and not sure where to start. Should I make chages in the relevent .rtp file to incorporate the atoms of the FE-S cluster?
Subarna




________________________________
From: Justin A. Lemkul <jalemkul at vt.edu>
To: Discussion list for GROMACS users <gmx-users at gromacs..org>
Sent: Wednesday, 3 June, 2009 4:46:37 PM
Subject: Re: [gmx-users] problem with FeS cluster



subarna thakur wrote:
> Hello user
> Can anybody please tell me how to prepare a topology file for the FES4 cluster incorporated in a protein
>  

I passed along some useful information to you yesterday.  There is no easy answer.  To do so would involve a large amount of work, in any case, if it is even possible to model this species using a standard MM force field.

-Justin

> Subarna
> 
> ------------------------------------------------------------------------
> Cricket on your mind? Visit the ultimate cricket website. Enter now! <http://in.rd.yahoo.com/tagline_cricket_1/*http://beta.cricket.yahoo..com>
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> 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

-- ========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================
_______________________________________________
gmx-users mailing list    gmx-users at gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
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



      Own a website.Get an unlimited package.Pay next to nothing.*Go to http://in.business.yahoo.com/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090603/f117f1e4/attachment.html>