[gmx-users] compressibility

[Michael Shirts]

The 'compressibility' in the pressure coupling is not actually the
compressibility of the fluid; it's another way to write the mass of the
fictitious piston.  It affects the inertia of the piston and the period of
the oscillations of the box, but won't affect the magnitude of fluctuations
of the box.  Having a value near the compressibility of the fluid, I
believe, minimizes the chances of unstable simulations and weird
resonances, but is not required.

On Fri, Jun 12, 2015 at 3:12 AM, Faezeh Pousaneh <fpoosaneh at gmail.com>
wrote:

> Hi,
>
> I simulate a molecule in NPT ensemble, which I can not find any
> experimental data about it's compressibility, what should I put in .mdp
> file for it's compressibility in pressure coupling?
>
> Best regards
> --
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