Tsjerk Wassenaar a écrit :
And if you're at it, also change your temperature coupling...(check
the archives).
Tsjerk
Do you mean by using nose-hoover ? or via increasing tau_t ?
I've found in the archive a message from David Mobley (temp and press
coupling, from 03.01.2006 17:47) that nose-hoover is not very
recommended either:
"The problem with Nose-Hoover is that with the leapfrog integration
method that GROMACS currently uses, it's not reversible. I'm not sure
this is necessarily that big of a problem; it depends on what you want
to do. If you are doing something which requires reversibility obviously
this is a problem. There are other problems with Nose-Hoover, of course,
as in this message you point to
(http://www.gromacs.org/pipermail/gmx-users/2004-November/013017.html)
-- but those aren't problems with the GROMACS version of Nose-Hoover,
but with Nose-Hoover generally. See especially the Toda demon paper --
it's particularly informative, and probably you can get an idea from
there some checks you could do to see whether it is working "OK" for the
system you're using."
Just to mention i'm reading the list and trying fo figure out first,
before posting :-)
Stéphane
--
Stéphane Téletchéa, PhD. http://www.steletch.org
Unité Mathématique Informatique et Génome http://migale.jouy.inra.fr/mig
INRA, Domaine de Vilvert Tél : (33) 134 652 891
78352 Jouy-en-Josas cedex, France Fax : (33) 134 652 901
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