[gmx-users] New Molecule Topology
jalemkul at vt.edu
Thu May 29 02:35:37 CEST 2014
On 5/28/14, 1:33 PM, Todor Antonijevic wrote:
> I would like to create a topology file for cholesteryl oleate molecule.
> Is it a good practice to use PRODRG server to generate all connections, and
> then to change atom types and parameters according to the Berger force
> Is there a better approach?
No matter how you produce the initial topology (PRODRG, ATB, etc), you'll likely
end up gutting nearly the entire topology to replace the atom types, charges,
and bonded parameters.
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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