[MMTK] LangevinIntegrator

khinsen at cea.fr khinsen at cea.fr
Wed Dec 21 13:59:03 CET 2005


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.
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Konrad Hinsen
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