Dear Bob,
thanks a lot for your extensive answer and the detailed analysis of the
underlying computer numerics.
That numerics do matter I had learned from the Numerical Recipies and
some other Fortran books. However, I had always thought of that problem
as something microscopic having little impact on everyday-work and thus
was astonished to see the macroscopic effect (=pmemd does not start
off): The computational scientist's variant of Schroedinger's cat.
Thank you also for pointing me to the reference of Goldberg, which I
promise to read soon.
Best regards,
Anselm
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Received on Wed Dec 19 2007 - 06:07:27 PST
