[gmx-users] Membrane simulation with OPLS ff.

Justin Lemkul jalemkul at vt.edu
Fri Sep 27 04:50:41 CEST 2013

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:


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 A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


More information about the gromacs.org_gmx-users mailing list