[gmx-users] Barostat relaxation times

Hartling, Kathryn kathryn.hartling at cnl.ca
Fri Sep 23 02:39:15 CEST 2016


Dear Gromacs users, 


Does anyone have any advice on how to choose an appropriate barostat relaxation time? 


I'm quite new to molecular dynamics, and I am running some simple simulations of a box of water using a Nose-Hoover thermostat, a Parrinello-Rahman barostat, and several different flexible water models. I've been looking online and in the literature for some guidance on how to appropriately choose the barostat relaxation time, but what I've found so far is somewhat conflicting (partially due to wide differences in applications). Does anyone have advice on choosing a barostat relaxation time for a flexible water system, or perhaps an idea of a reference on the subject?


Also, what is the minimum amount of time that a system like this should be equilibrated before performing a production run?





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