On 9/20/13 7:59 AM, Mark Abraham wrote:
Note that the group scheme does not reproduce the (AFAIK unpublished)
CHARMM switching scheme, either.
In case anyone is interested, the reference cited in the CHARMM papers for the
switching and shifting functions is dx.doi.org/10.1002/jcc.540150702.
-Justin
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
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jalem...@outerbanks.umaryland.edu | (410) 706-7441
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