[MMTK] Nan for Energy and Gradients

vanitha at cs.wisc.edu vanitha at cs.wisc.edu
Thu Nov 24 10:49:28 CET 2005


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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