[gmx-users] Different cutoffs for different interactions?

Justin Lemkul jalemkul at vt.edu
Thu Sep 25 00:34:00 CEST 2014

On 9/24/14 3:54 PM, Aranha, Michelle wrote:
> Hi all,
> Is it possible to use different cut-off radius values for different pair (atom-atom) interactions in GROMACS. I understand that this is not recommended but I need to try this for my system.

You could probably achieve this with tabulated potentials, but no, it is not 
possible to define different cutoffs in this way in the .mdp file or anywhere else.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA 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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