GROMACS Summit

Thursday, 29 September 2005

GROMACS summit in Göttingen, Germany 26-28 september 2005. The GROMACS developer crew had a three day meeting at the Max Planck Institute for Biophysical Chemistry (MPIBC), kindly hosted by Prof. Helmut Grubmueller. On the agenda were the release of the 3.3 version and further advancements of the parallel scaling of the code which will be introduced in the 4.0 version. The GROMACS crew, Berk Hess, Erik Lindahl and David van der Spoel met Carsten Kutzner and Gerrit Groenhof (MPIBC) as well as Herman Lederer and Jakob Pichlmeier from Garching (Rechenzentrum der Max Planc Institute) mainly in order to discuss issues in further parallellization. Items discussed were: Particle Mesh Ewald (PME) performance due to optimizations by Jakob and Carsten Algorithms for domain decomposition Dynamic load balancing Relative advantages of different architectures for GROMACS development Other things discussed under these three hectic days were the portable graphical user interface (due to Filipe Maia), the new website (presented by David) as well as new interesting algorithms that could be implemented in GROMACS. Further present at the meeting were Filipe Maia, Marvin Seibert and Bert de Groot.

 

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