[gmx-users] pressure dependence on volume.

Johnny Lu johnny.lu128 at gmail.com
Fri Oct 17 17:49:21 CEST 2014

At least for real water, a 0.2% error in volume can mean the pressure is
~30 bar when the target pressure is 1 bar.

On Fri, Oct 17, 2014 at 10:49 AM, Johnny Lu <johnny.lu128 at gmail.com> wrote:

> Hi.
> Mainly TIP3P water, 300K. The pressure is near 1 bar.
> A less than 1% error in volume would cause how much error in average
> pressure?
> From three npt simulations of 72 ns with Berendsen barostat, I get the
> average volume is 298.5 nm^3.
> Continuing from a frame with volume very close to 298.5 nm^3 (~0.01
> deviation from this volume), I run NVT simulation that at first gives a
> system that doesn't seem to be at equilibrium.
> Thanks again.

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