[gmx-users] Re: Charmm 36 forcefield with verlet cut-off scheme
jalemkul at vt.edu
Mon Sep 23 20:19:42 CEST 2013
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 Note that the group scheme does not reproduce the (AFAIK unpublished)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 A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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