[gmx-users] Archaeal lipid packages for CHARMM36

Justin Lemkul jalemkul at vt.edu
Wed Aug 13 19:02:24 CEST 2014

On 8/13/14, 12:22 PM, Wainwright, Josh wrote:
> The lipid I'd like to use is called DPhPG, or officially 2,3-di-O-phytanyl-sn-glycero-1-phosphoryl-3'-sn-glycerol.

A similar lipid, PhPC, is already present in CHARMM36, so generating parameters 
for your lipid should be fairly straightforward.  Check out the CHARMM force 
field files (toppar_all36_lipid_bacterial.str in this case) and/or try ParamChem.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA 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