[gmx-users] OPLS added parameters

Justin Lemkul 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.
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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