[gmx-users] Compressibility in NpT: What value to input?
Jones de Andrade
johannesrs at gmail.com
Thu May 4 05:27:55 CEST 2006
I've seen it on the manual too. But one doubt arise: Wouldn't that value
affect some other pressure dependent properties when calculated, like
exactly the liquid compressibility"
Thanks a lot in advance!
On 5/3/06, Erik Lindahl <lindahl at sbc.su.se> wrote:
> 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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