[MMTK] Problem with Energy and Gradients Calculation

vanitha at cs.wisc.edu vanitha at cs.wisc.edu
Mon Nov 28 04:06:34 CET 2005

I tried printing the individual energy terms for 1bp2.pdb and here's what
I get:

{'electrostatic/pair sum': nan, 'cosine dihedral angle':
6520.1782399998065, 'harmonic bond': 4792142.0678635091, 'electrostatic':
nan, 'harmonic bond angle': 999313.86936704756, 'Lennard-Jones': nan}

Can I email the PDB I have? (This is from the DecoysR'Us Database and
corresponds to the native structure of the protein)


- Vanitha

More information about the mmtk mailing list