UNRESTRICTED / ILLIMITÉE
Dear Gromacs users,
Does anyone have any advice on how to choose an appropriate barostat relaxation
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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