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 -- ================================================== 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 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
