[gmx-users] Long range Lennard Jones

[Justin Lemkul]

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 
values).

One such example that I recall having occurred recently:

http://lists.gromacs.org/pipermail/gmx-users/2013-January/078269.html

Previous posts in that thread have lots of information.

-Justin

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Justin A. Lemkul, Ph.D.
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