[gmx-users] SHAKE for water
jalemkul at vt.edu
Wed Oct 30 19:38:01 CET 2013
On 10/30/13 1:46 PM, Guillaume Chevrot wrote:
> 2013/10/30 Justin Lemkul <jalemkul at vt.edu>
>> 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
> 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 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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