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Optimize the NBNxM grid for inhomogeneous systems

Berk Hess requested to merge bh-optimize-nbnxm-grid into main

The NBNxM grid was chosen based on the assumpition of homogeneous particle distribution. This could lead to severe performance degradation for systems with a lot of empty space. Now this grid is optimized using an effective density.

Fixes #4805 (closed)

Edited by Berk Hess

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