[gmx-users] Avg. Volume in NPT by Small Coupling Time
mark.j.abraham at gmail.com
Thu Nov 6 16:51:10 CET 2014
I think that's fine for rapidly forcing the volume to be close to the right
equilibrium value, with low fluctuations. Then switch to gentler NPT (or
constant-volume) for making a proper observation of the pressure.
On Thu, Nov 6, 2014 at 4:44 PM, Johnny Lu <johnny.lu128 at gmail.com> wrote:
> How to get an accurate average volume for a system, such that the pressure
> will be at 1 bar in a subsequent NVT run using this average volume?
> Is it ok to use Berendsen barostat with a very small time constant (0.2 ps)
> (At first I picked 0.1ps, gromacs 4.6.7 told me to use at least 0.2 ps).
> I was hoping that a smaller time constant would allow the simulation to
> sample the volume more frequently and Berendsen barostat would help the
> system to converge to the correct average volume faster.
> What are the possible draw backs?
> So far (2 ns), I see that the pressure fluctuation is smaller than a PR
> It seems to be fine to use Berendsen barostat for this purpose ( [
> Thank you again.
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