jalemkul at vt.edu
Mon Feb 27 23:25:51 CET 2017
On 2/27/17 12:21 AM, RAHUL SURESH wrote:
> There is a lot diference in topology generated using topolgen for OPLSAA
> and Gromos(Given in tutorial)
> For example, Topolgen gro file have mentioned forcefield type mentioned
> OPLSAA_140 for all atoms.
> Will that affect the simulation Do i need to make any change?
We don't have nearly enough information to help you. What is your ligand? What
are the contents of the topology? It would be really bizarre for every single
atom to be assigned the same atom type.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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