[MMTK] constrained bonds - nan problem

Konrad Hinsen hinsen at cnrs-orleans.fr
Thu May 7 09:59:11 UTC 2009


On May 6, 2009, at 21:18, Qadir Timerghazin wrote:

> I actually do that for the 'real' system I am working on. However, a
> proper heating of the system in the example I've given does not seem
> to help the nan problem... For now, I am trying ether not to write a
> trajectory during the integration (writing snapshots is OK) or do not
> cal the integrator repeatedly to avoid the problem.

I'd be interested in any script that works fine (stable energies)  
without trajectory output but crashes or becomes unstable with  
trajectory output. I haven't seen that yet.

Konrad.
--
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Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: hinsen at cnrs-orleans.fr
Web: http://dirac.cnrs-orleans.fr/~hinsen/
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