[gmx-users] SHAKE for water
jalemkul at vt.edu
Wed Oct 30 18:21:25 CET 2013
On 10/30/13 12:00 PM, Guillaume Chevrot wrote:
> I was wondering if there is an option or a way to use the algorithm SHAKE
> for the water molecules (instead of SETTLE).
Never tried it, but I would assume
define = -DFLEXIBLE
constraint-algorithm = shake
would do the trick. Of course, that assumes that your water model was not
parametrized to stay rigid with SETTLE (which most were) and that you're OK
using SHAKE for everything else in your system, since you can only use one
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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