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!
Gianluca
==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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