[gmx-users] Anisotropic Pressure

[Pedro Alexandre de Araújo Gomes Lapido Loureiro]

 Thanks Pedro,
>
> if I did not misunderstand you I should go for something like this:
>
> pcoupl = berendsen
> pcoupltype = surface-tension
> ref_p = 600 1.025
> tau_p = 5.0 5.0
> compressibility = 9.8e-5 4.53e-5
>
> Is it correct?


Hmmm... "Surface tension" is a tricky subject at the microscopic level.
Besides, I'm no expert, so I won't give you a "correct" answer, but only
suggestions.
In the first place, I think your 600 bar.nm value is high for a bilayer.
With a little calculation and approximations, it would be equivalent to -20
atm of "lateral pressure" (or, more precisely, lateral components of the
pressure tensor -> Pxx and Pyy).
Also, I would use the 9.8e-5 for the zz compressibility. In fact, this is
the most important value, as you can see in pages 26-27 of the manual.

Regards.

Pedro.
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