The purpose of the SMD simulations was to generate starting structures between each pair of milestones (near the center of each Voronoi cell). Using these starting structures for the MD simulations, MMVT simulations were run using SEEKR for 50 ns per Voronoi cell, which is equal to the maximum simulation length per anchor of the previous MMVT study we *16 performed. BD simulations of both the b-surface stage and the BD milestone stage were run to compute host-guest kons.