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

Erik Lindahl lindahl at sbc.su.se
Wed May 3 23:03:53 CEST 2006


Just use the water value for any liquid system (5e-5 or so).

As the manual explains, it only affects the coupling time, not the  
equilibrium pressure.



On May 3, 2006, at 8:54 PM, Jones de Andrade wrote:

> 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
> needed.
> 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.
> Jones
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