[MMTK] suming forcefields
Paul de Mascureau
pauldem at caltech.edu
Tue Dec 4 16:39:32 UTC 2007
I am trying to calculate trajectories for atoms in a compound force field: a
Lennard Jones force field for the interaction between atoms + a harmonic
force field for each atom (the same as in the example, where the atom is
tied to an equilibrium position). The addition of the force fields is not a
problem, but I get an error message when I try to run the integrator:
"TypeError: ready() takes exactly 1 argument (2 given)".
It has something to do with global_data, which is an instance of the
ForceFieldData class, but I don't know exactly what. I was wondering if it
was because of an "incompatibility" between both force fields, but it is
apparently not the case, since I get the same error message if I add two
different Lennard Jones force fields and run the integrator.
I am now wondering if it is a bug in MMTK, or if I am missing something.
Your advice would be really appreciated.
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