[gmx-users] Barostat Selection

Parker de Waal Parker.deWaal at vai.org
Wed Sep 30 02:57:14 CEST 2015

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?)


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