New SMD simulations were performed where the centers of masses (COMs) of "guest" ligands were restrained to 0.5 Å from the COM of the β-cyclodextrin "host" for 10 ns of constant pressure MD (NPT). Following this, the guest molecules were pulled by a moving harmonic restraint with a spring constant of 90000 kJ•mol -1 •nm -2 in an SMD simulation from the 0.5 Å starting location to a final COM-COM distance of 13.5 over the course of 100 ns of NVT MD.