On 5/3/07, Erik Lindahl <[EMAIL PROTECTED]> wrote:
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 _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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