[MMTK] Problems in Dynamics Examples (cont.)

Konrad Hinsen hinsen@cnrs-orleans.fr
Mon, 26 Jul 1999 20:34:24 +0200

> I downloaded version 2.0a9 of MMTK and 2.0b1 of ScientificPython and
> reinstalled both.  The problem in argon.py is still there, so I did the
> quick hack recommended by Konrad.  It fixed the problem.  Now the

I looked at it again, and there is indeed a problem *just for
the Lennard-Jones forcefield* used in the Argon example. So for 2.0a9
the only correction to apply is in MMTK/ForceFields/LennardJonesForceField.py,
line 29, which should read

    parameters[a.symbol] = (a.LJ_energy, a.LJ_radius, 0)

(Note the zero at the end.)

>   File "/usr/local/lib/python1.5/site-packages/MMTK/Trajectory.py",
> line 471, in getSpecificationList
>     raise ValueError, \
> ValueError: Data item temperature is not available.

That is a simple mistake in the example script (solvent.py).
Change "temperature" in line 83 to "thermodynamic" and it should
work (that's a leftover from 1.2 -> 2.0 adaption).

I won't make a new distribution before I leave, but I hope the
fixes are simple enough to apply!

Konrad Hinsen                            | E-Mail: hinsen@cnrs-orleans.fr
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