[gmx-users] membrane with OPLS force field

Justin A. Lemkul jalemkul at vt.edu
Tue Aug 5 14:54:06 CEST 2008

Rebeca García Fandiño wrote:
> Hello,
> I would like to simulate a membrane + protein system using the OPLS 
> force field for both, the protein and the membrane. I have looked for a 
> previous equilibrated membrane simulated using the OPLS force field, but 
> I did not find it.
> Please, does anybody knows where I could find a membrane simulated with 
> the OPLS force field?

I've never seen one either.  The Berger parameters (commonly used) are based in 
part on OPLS parameters, and as such, Chris Neale has posted a nice procedure 
for modifying the Berger parameters (present at Tieleman's site as lipid.itp) 
such that they can be used in conjunction with an OPLS representation of your 


Recent literature (from Tieleman's group) has suggested that this is a more 
accurate representation of protein-lipid interactions than the classic 
Gromos+Berger representation that is quite common in the literature.

If you're desperate for an OPLS bilayer, you may have to generate it yourself.


> Thank you very much for your help.
> Best wishes,
> Rebeca García
> Parc Cientific de Barcelona
> regafan at hotmail.com <mailto:regafan at hotmail.com>
> ------------------------------------------------------------------------
> ¡Sé solidario, haz clic! Por cada búsqueda que hagas desde Windows Live 
> Search, estarás ayudando a los que más lo necesitan Un clic solidario 
> <http://www.unclicsolidario.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
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list