Use a cut-off to automatically select atoms in QM for QMMM
sundaramvivek10 opened this issue · comments
We have a cut-off that can select the segments to be used in the MM region (both polar and static). Extend the idea to use a cut-off to also select segments within QM. That way for instance, we can select solvent molecules within the cut-off distance from the dye in the QM region.