[gmx-users] Patch for PME in Free Energy?

Justin A. Lemkul jalemkul at vt.edu
Sun Feb 17 23:12:57 CET 2008

Hi all,

I guess this is directed towards the developers.  Thanks to David Mobley, I was
able to determine that my free energy calculations were victim of a PME bug in
version 3.3.1.  In the Bugzilla, Berk commented that the issue had been
resolved for the upcoming release of versions 3.3.3 and 4.0, so I'm guessing
the issue remains in version 3.3.2?  If so, is there a modification I can make
to any source code files (either version 3.3.1 or 3.3.2) so I can re-compile,
or should I just be patient and wait for version 3.3.3?



Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080


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