[gmx-users] Pressure coupling constants

Michael Shirts mrshirts at gmail.com
Thu Dec 12 23:16:08 CET 2013

The most physical thing would be to prepare a system in a small NVT
box, then make the box bigger along one dimension, then do an NVT
simulation of that system and see what happens along that dimension
over time. Barostats are simply not designed to do nonequilibrium
right.  They magically create volume at all points in the box
simultaneously. An equilibrium simulation doesn't care where in the
box the volume appears; a nonequilibrium simulation very much does.

On Thu, Dec 12, 2013 at 4:01 PM, kpsanto <santo.kp at gmail.com> wrote:
> Hi
> Thanks a lot. But if one wants to simulate the sudden expansion (in a crude
> way ,of course) smaller coupling constant would be more appropriate. Isn't
> it?
> santo
> -----
> K. P. Santo
> Post doctoral fellow
> Department of Chemistry
> University of North Carolina at Chapel Hill
> Chapel Hill, NC, USA
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