[gmx-users] Compressibility in NpT: What value to input?

Jones de Andrade johannesrs at gmail.com
Wed May 3 20:54:39 CEST 2006

Hi all.

Ok, this may sound like a stupid question, since the equations of the
barostats clearly states the compressibility constant in it.

But, in other programas I used to do NpT (usually with Nosè-Hoover)
simulations, like DL_Poly and MDynaMix, I never had to input this
parameter. Only reference pressure and pressure coupling time were

Does anybody here have a clue on it? Or, in a better way to ask: how
can I make an NpT simulation, of a liquid with an unknown
compressibility and which I maybe would like to estimate throw
simulation, preferably without running in the error of inputing this
as parameter?

Thanks in advance.


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