It should also be straightforward to extend the AdSoS setup in spherical geometry to an ellipsoidal boundary within a rectangular box. An asymmetric box partitioning would be better suited for non-spherical (e.g. elongated) solutes, in combination with roto-translational constraints to prevent them from escaping or protruding outside the FG region. Finally, the possible use of an adaptive cutoff (i.e. depending on s i and s j ) could be explored, e.g. by using alternative combination rules.