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Florian Dommert

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04/19/2012

10:50 AM GROMACS Bug #676: g_pme_error does not work with threads
OK. If it has been in the lookup tables, then it is most probably gone, because the new error estimate is based on an...

04/16/2012

05:07 PM GROMACS Bug #676: g_pme_error does not work with threads
Have you still an idea, where the indexing bug was. The problem with threads is solved in a new upcoming version, as ...

08/22/2011

07:06 PM GROMACS Bug #767: electrostatic forces with PME and DD
Should we comment out just the if statement, or also the following line assigning the error pointer.

07/07/2011

03:16 PM GROMACS Bug #774 (Closed): flag -mol in g_msd
The tool g_msd gives inconsistent results with the flag -mol. If the diffusion coefficient is calculated for a single...

06/27/2011

06:31 PM GROMACS Bug #767 (Closed): electrostatic forces with PME and DD
Hello,
over the weekend I realized that the electrostatic forces calculated in parallel with DD and PME vary dras...

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