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
--
==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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