[MMTK] Problem with Molecular Dynamics examples

Victor Manuel Rosas-García quimico69@yahoo.com
Fri, 23 Jul 1999 18:47:45 -0400 (EDT)


Hello there,

I have installed version 2.0a7 of the MMTK and I believe Python, the
Scientific modules and netCDF are installed correctly.  When running
the example argon.py I get the following error message:

Python 1.5.1 (#2, Jan 12 1999, 19:13:08) [C] on aix4
Copyright 1991-1995 Stichting Mathematisch Centrum, Amsterdam
>>> import argon
Traceback (innermost last):
  File "<stdin>", line 1, in ?
  File "argon.py", line 53, in ?
    integrator(steps = 2000,
  File "/usr/local/MMTK-2.0a7/MMTK/Dynamics.py", line 53, in __call__
    evaluator = self.universe.energyEvaluator().evaluator.CEvaluator()
  File "/usr/local/MMTK-2.0a7/MMTK/Universe.py", line 324, in
energyEvaluator
    eval = ForceField.EnergyEvaluator(self, self._forcefield,
  File "/usr/local/MMTK-2.0a7/MMTK/ForceFields/ForceField.py", line
208, in __init__
    self.evaluator = self.ff.evaluator(self.universe,
  File
"/usr/local/MMTK-2.0a7/MMTK/ForceFields/LennardJonesForceField.py",
line 40, in evaluator
    return LJForceField.evaluator(self, universe, subset1, subset2,
  File
"/usr/local/MMTK-2.0a7/MMTK/ForceFields/NonBondedInteractions.py", line
126, in evaluator
    eps, sigma, mix = self._ljParameters(t, global_data)
ValueError: unpack tuple of wrong size

any ideas as to what could be wrong?


===
Victor M. Rosas García
Computational Chemistry Apprentice

e-mail: quimico69@yahoo.com

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