[gmx-users] Strange error from my simulation

[Stéphane Téletchéa]

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
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