[gmx-users] Strange error from my simulation
tsjerkw at gmail.com
Tue May 22 17:11:03 CEST 2007
I mean your tc-grps.
On 5/22/07, Stéphane Téletchéa <steletch at jouy.inra.fr> wrote:
> 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
> -- 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 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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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
3584 CH Utrecht
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