[MMTK] LangevinIntegrator

Hye won Kang hkang at math.wisc.edu
Wed Dec 21 20:22:37 CET 2005


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.

Hye Won

On Wed, 21 Dec 2005 khinsen at cea.fr wrote:

> On Dec 19, 2005, at 8:03, Hye won Kang wrote:
>
> > I have a question about LangevinDynamics. I ran example.py with
> > different
> > files(pdb, proteins), but almost everytime I got p_enery-nan and
> > k_energy-nan except for the first k_energy. ( I also tried with
> > very low
> > temperature like 80K) Is there some way to calculate well?
>
> Could you please give a concrete example of something that doesn't
> work? There are lots of possible reasons for getting NaN energies.
>
> Konrad.
> --
> ---------------------------------------------------------------------
> Konrad Hinsen
> Laboratoire Léon Brillouin, 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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