AMBER Archive (2007)

Subject: Re: AMBER: pmemd: same rst, different result?

From: Anselm Horn (Anselm.Horn_at_biochem.uni-erlangen.de)
Date: Tue Dec 18 2007 - 03:10:20 CST

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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