[gmx-users] pressure dependence on volume.

Johnny Lu johnny.lu128 at gmail.com
Fri Oct 17 16:49:54 CEST 2014


Mainly TIP3P water, 300K. The pressure is near 1 bar.

A less than 1% error in volume would cause how much error in average

>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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