[gmx-users] Compressibility issue - real concern
Jones de Andrade
johannesrs at gmail.com
Thu May 3 17:23:04 CEST 2007
On 5/3/07, Erik Lindahl <lindahl at cbr.su.se> wrote:
> 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
> **>* 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
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users