[gmx-users] Strange error from my simulation

Stéphane Téletchéa steletch at jouy.inra.fr
Tue May 22 17:27:49 CEST 2007

Tsjerk Wassenaar a écrit :
> Hi Stéphane,
> I mean your tc-grps.
> Cheers,

Ok, seing your answer previously, i presume you meant:

> tc-grps                  = Protein      SDS     SOL     Na+     Cl-
> tau-t                    = 0.5          0.5     0.5     0.5     0.5
> ref-t                     = 300          300     300     300     300

This is BAD BAD BAD! We just dealt with this issue a few times in the
past few weeks! It may be the cause of your problem, and you should
fix it and rerun the simulation, before turning back to the list.
Merge your sodium and chloride with the solvent, so you have three
reasonably large groups to couple to the heat bath. Check the archives
on this one.

There's definitevely a need for updating the drug/enzyme tutorial since 
this kind of setup comes from the tutorial (and many examples on the 
list are still using this).

Once the wiki will be up, a GoodPractice section will be a must :-)

Thanks for the advice, i'm still searching why it crashes (i'll go 
earlier in the system setup and see if i can change something).


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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