[gmx-users] OPLS added parameters
jalemkul at vt.edu
Sat Jan 25 20:36:08 CET 2014
On 1/25/14, 11:43 AM, Andres Ortega wrote:
> Hi, Dear Gromacs Users
> I have a little doubt, is about opls parameters
> here http://virtualchemistry.org/gmld.php
> there are some opls topologies, and when i checked it there is a oplsff.itp,
> with some interaction added
> and check Gromacs 4.6.5 and there are not included, it is necessary to add
> this interaction ¿?,
If an .itp file is provided that has those extra parameters, you just #include
the .itp file - that's what they're for.
Justin A. Lemkul, Ph.D.
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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