[gmx-users] MDP parameters for OPLS-aa + Verlet cutoff scheme

Justin Lemkul jalemkul at vt.edu
Fri Dec 5 13:36:06 CET 2014

On 12/4/14 10:21 PM, Jernej Zidar wrote:
> Hi everyone,
>    I would like to run some protein simulations using the OPLS-aa
> forcefield and I'm wondering what would the "correct" parameters be.
> Is there a set of agreed-upon parameters that are safe to use?
>    After some research I found a set of parameters here:
> https://github.com/orbeckst/GromacsWrapper/blob/master/gromacs/templates/md_OPLSAA_gpu.mdp
>    Are those "safe" to use?

Seems consistent with what is normally used.



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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