[gmx-users] pressure dependence on volume.

[Johnny Lu]

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.