[gmx-developers] gromacs software development

Carsten Kutzner ckutzne at gwdg.de
Fri Jun 29 13:48:57 CEST 2007


I would be happy to contribute to any of the projects, especially if they address
the scaling of mdrun. In this respect the 3D FFT decomposition seems most promising
to me (apart from the fast multipole solver ;) David, could you expand a bit on
the 3d FFT topic? I guess you refer to a Daresbury/DAFT-style algorithm?

Another question that I have is, we need an extra option in the pull code which
allows us to rotate a group of atoms around a given axis. I would now start to
implement this unless some code is already around that we could use.


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