[gmx-users] Membrane simulation with OPLS ff.

Oliver Beckstein obeckste at asu.edu
Fri Sep 27 18:27:50 CEST 2013

On 26 Sep, 2013, at 19:50, Justin Lemkul wrote:

> 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.

I have used the "Ulmschneider lipids" quite a bit and they are working well for me. You can obtain them from Lipidbook, http://lipidbook.bioch.ox.ac.uk/ , in the browser http://lipidbook.bioch.ox.ac.uk/package/ select OPLS and Gromacs.

Specifically, POPC is http://lipidbook.bioch.ox.ac.uk/package/show/id/52.html


Oliver Beckstein * oliver.beckstein at asu.edu

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