[gmx-users] SHAKE for water
guillaume.chevrot at gmail.com
Wed Oct 30 18:46:07 CET 2013
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
> 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 <jalemkul at outerbanks.umaryland.edu> | (410)
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