[gmx-developers] New Test Set

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Sat Feb 11 17:22:37 CET 2012

> A while ago I talked about this with Nicu who works with Siewert Jan
> Marrink. He is a software engineer by training and suggested the
> following. For each import parameter you take extreme values (e.g.
> timestep 5 fs and 0.001 fs) and a random value in between.

I'm not sure this make sense, because lots of things will fail at 5 fs that
SHOULD fail (Though perhaps we need to make the failure more graceful).  And
it's not clear that simulations run between 1 and 0.001 fs add any
information.  So I think that each parameter is a bit more complicated.

Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu

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