On 10/30/13 1:46 PM, Guillaume Chevrot wrote:
Hi,
2013/10/30 Justin Lemkul <jalem...@vt.edu>
On 10/30/13 12:00 PM, Guillaume Chevrot wrote:
Hi,
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
thanks for the trick, I'll try.
would do the trick. Of course, that assumes that your water model was not
parametrized to stay rigid with SETTLE (which most were)
Does that mean changing [ settle ] by [ constraints ] in the file spce.itp
is sufficient?
Sufficient for what? What type of replacement are you making? If you're just
trying to use SHAKE, you don't have to modify the topology at all; the .mdp
options are sufficient to produce the behavior you want.
-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
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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