[gmx-users] Long range Lennard Jones
jalemkul at vt.edu
Thu Aug 29 23:27:02 CEST 2013
On 8/29/13 5:15 PM, Gianluca Interlandi wrote:
>> 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!
They tend to show up in reports of crashes, structures falling apart, and
failure to reproduce membrane properties (which is extremely sensitive to cutoff
One such example that I recall having occurred recently:
Previous posts in that thread have lots of information.
Justin A. Lemkul, Ph.D.
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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