[gmx-users] SHAKE for water

Justin Lemkul jalemkul at vt.edu
Wed Oct 30 18:21:25 CET 2013

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

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 
constraint algorithm.



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

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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