[MMTK] Nan for Energy and Gradients

Guido Wagner wagner at chemie.uni-frankfurt.de
Thu Nov 24 12:28:57 CET 2005


Hi !

Nan means "not a number". This happens if you want to print something in 
memory as a number, that has not the correct format for this. Maybe there is 
something wrong with your script or MMTK has trouble parsing your pdb-file.

Guido 

Am Donnerstag, 24. November 2005 10:49 schrieb vanitha at cs.wisc.edu:
> I have a simple Python file that computes the energy and gradient of a
> protein 1bp2.pdb (Correct fold from the DecoysR'Us database. I get nan for
> both the energy and the gradient. Do any of you have any thoughts on why
> this is happening? I tried adding Hydrogens (within Swiss PDB Viewer) to
> see if that takes care of the problem but I got more errors in the
> process.
>
>
> Thanks,
>
> - Vanitha
>
>
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