[gmx-users] exclusions

Justin Lemkul jalemkul at vt.edu
Thu Dec 5 19:05:38 CET 2013

On 12/5/13 12:57 PM, Steven Neumann wrote:
> Thanks, I will apply harmonic bonds with whatever force constant then.
> Would that speed up the performance with all exclusions and bonds?

Exclusions would make a big difference.  Bonds will not produce any noticeable 

> Does the increase of the force constant in posre.itp make the simulation
> slower? I used Fx=Fy=Fz=30 000




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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