[MMTK] LangevinIntegrator

khinsen@cea.fr khinsen at cea.fr
Tue Jan 10 20:26:07 CET 2006


On 21.12.2005, at 20:22, Hye won Kang wrote:

> When I used the file as it is with protein file 'bala1' and just  
> added the
> line to see a trajectory of potential energy, I got 'NAN' for the
> potential energy.

What exactly is that line that you added? Could you please send me  
your exact script for verification?

Konrad.
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Konrad Hinsen
Laboratoire Leon Brillouin (CEA-CNRS), CEA Saclay,
91191 Gif-sur-Yvette Cedex, France
Tel.: +33-1 69 08 79 25
Fax: +33-1 69 08 82 61
E-Mail: khinsen at cea.fr
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