[gmx-users] membrane with OPLS force field

[Justin A. Lemkul]

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 
protein:

http://www.gromacs.org/pipermail/gmx-users/2006-May/021416.html

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.

-Justin

> Thank you very much for your help.
> Best wishes,
> Rebeca García
> Parc Cientific de Barcelona
> regafan at hotmail.com <mailto:regafan at hotmail.com>
> 
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-- 
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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