[gmx-users] How to make OPLS forcefield?

Justin Lemkul jalemkul at vt.edu
Wed Dec 4 14:16:08 CET 2013

On 12/4/13 2:59 AM, Pham Kim wrote:
> Dear Gromacs User,
> I am the beginner using Gromacs.
> I have created polyethylene .gro  and .top using
> http://davapc1.bioch.dundee.ac.uk/cgi-bin/prodrg but in that .top,
> forcefield is gmx.ff/forcefield.itp. I want to simulate with OPLS
> forcefield.
> Please help me how to make or convert to OPLS ff.

There is no way to convert between fundamentally different force fields.  Check out:


Note that the example link on that page is broken and should point to 



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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