[gmx-users] Long range Lennard Jones

Justin Lemkul 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.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
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University of Maryland, Baltimore
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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