Hi,
On May 3, 2007, at 12:37 PM, Jones de Andrade wrote:
Hi Berk! Thanks for your so fast answer!
I'll try to look for a different tau_p. I would really feel 4 ps a
too high value, even for water systems, but will look around before
decision. Anyway, I'm still concerned about the compressibility value.
Long time ago in this list I came to this question, and this is how
this ended:
> Hi,
>
> 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.
>
This is valid for long times, and (as always for pressure) assumes
the external coupling to be clearly slower than the internal
dynamics. I have no idea how Amber or DLPOLY sets their tau_t with
Nose or Parinello-Rahman, but as specified in the Gromacs manual we
use the period of average fluctuations at equilibrium. With tau=0.1
the system will very likely never reach that equilibrium.
Cheers,
Erik
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