[gmx-users] Membrane simulation with OPLS ff.
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.
Justin A. Lemkul, Ph.D.
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