[gmx-users] New Molecule Topology

Justin Lemkul jalemkul at vt.edu
Fri May 30 03:24:07 CEST 2014

On 5/29/14, 10:55 AM, Todor Antonijevic wrote:
> Hi Justin,
> Thank you for you answer.
> It sounds to me that using PRODRG server for the initial topology and then
> correcting atom types and other parameters according to Berger lipids is
> acceptable method.
> What about "constructing" cholesteryl oleate molecule by "gluing" together
> known cholesterol force field with oleate chain taken from POPC?

Probably a reasonable approach.



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


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