[MMTK] Potential Energy Calculation

hinsen at cnrs-orleans.fr hinsen at cnrs-orleans.fr
Sat May 8 19:47:04 CEST 2004


On 07.05.2004, at 15:47, Shirley Hui wrote:

> When I run this code in python, the last line outputs 0.00.
> My expectation was that the energy of the molecule represented in  
> 110d.pdb would be printed out.

That's exactly what happens. You have chosen a bad test case, 110d.pdb  
contains only a piece of DNA. If you use the Protein constructor for  
this file, it will construct all the peptide chains - which means none.  
And an empty system has indeed energy 0.

Konrad.
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Konrad Hinsen
Laboratoire Leon 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: hinsen at llb.saclay.cea.fr
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