[MMTK] Bcdex molecule

Konrad Hinsen hinsen@cnrs-orleans.fr
Fri, 17 Dec 1999 11:38:14 +0100


> "/usr/local/lib/python1.5/site-packages/MMTK/ForceFields/MMForceField.py",
> line 96, in addBondTerm
>     raise KeyError, 'No parameters for bond ' + `a1` +  '--' + `a2`
> KeyError: No parameters for bond Atom bcdex3.C1--Atom bcdex3.C2
> >>> 

Do you use the standard Amber 94 force field? In that case, your
molecule can't work:

> amber_atom_type = {C1: 'EC', 

There is no atom type 'EC' in Amber 94, so there can't be bond
parameters for C1-C2 either.

What exactly did you use that worked with MMTK 1.2?

Konrad.
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