[gmx-users] Barostat Selection
jalemkul at vt.edu
Wed Sep 30 02:59:52 CEST 2015
On 9/29/15 8:57 PM, Parker de Waal wrote:
> Hi everyone,
> I recently got into an interesting discussion regarding barostat selection for NPT equilibration and later NPT production runs and was wondering what the community thought on this issue.
> Specifically, for the initial NPT equilibrium, would it be acceptable to use the berendsen barostat (tau_p = 1.0 ) and then later switch to the Parrinello-Rahman barostat (tau_p = 5) for production, or would it be best to stick with berendsen (keep tau_p = 1.0 or increase to 5.0 to increase ns/day?)
Barostat relaxation time should have no effect on performance. The Berendsen
weak coupling algorithms do not produce correct distributions and they should
not be used for production simulations. The algorithm is good for
equilibration, but shouldn't be used for much else.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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