And also, gromacs does not seem to use the same switching function as
CHARMM. Has it been tested how much this affects replication of the
original CHARMM MM energies?
Gianluca
On Thu, 29 Aug 2013, 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!
Gianluca
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Justin A. Lemkul, Ph.D.
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