[gmx-users] Long range Lennard Jones

Gianluca Interlandi gianluca at u.washington.edu
Thu Aug 29 23:15:31 CEST 2013

> Of course, if accuracy is not in question then performance dominates.  I have 
> seen countless reports on this list and elsewhere where small changes in 
> cutoffs lead to wildly incorrect behavior, affecting every force field. 
> Thus, I am always extremely skeptical of such changes.  The effects can be 
> subtle but non-negligible.

I would be very interested in reading about some of these reports. I have 
searched the gromacs forum and I have found similar discussions but never 
accompanied by actual benchmarks with numbers, or maybe I have not 
searched carefully enough!


> ==================================================
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
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> Baltimore, MD 21201
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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Gianluca Interlandi, PhD gianluca at u.washington.edu
                     +1 (206) 685 4435

Research Scientist at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.

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