[gmx-users] Membrane simulation with OPLS ff.

[Justin Lemkul]

On 9/26/13 10:47 PM, Christopher Neale wrote:
> Dear Karthi:
>
> As far as I am aware, there is no OPLSAA lipid force field. I have used Berger lipids with OPLSAA protein
> ( http://www.pomeslab.com/files/lipidCombinationRules.pdf ) but that is mixing a UA lipid with an AA protein
> so be aware of possible problems arising out of that.
>

There are OPLS-compatible lipids, though they are UA, but specifically designed 
to be used with OPLS-AA:

dx.doi.org/10.1021/ct900086b

I have not seen these parameters used very widely, though.

> Charmm has proteins and lipids, but charmm lipids require charmm tip3p water (or at least tip4p or spc, certainly not
> regular tip3p) and are thus slower to simulate in gromacs. I'm more recently using the Slipids (stockholm lipids) and
> Amber99SB-ILDN protein forcefield.
>

Solid choices.

-Justin

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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