[gmx-developers] Requesting files for validating new free energy code

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Thu Mar 22 06:04:17 CET 2012

Hi, all-

I'm testing the new 4.6 free energy functionality, which has ended up being
quite complicated to get integrated.  To help eliminated any remaining
errors, I'm soliciting any example free energy calculations input files you
have -- let me know the version you are using, and I'll verify there are no
changes between 4.5 (or previous) -- or at least that the changes are
scientifically required!

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

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