A set of flat-bottom potential restraints were placed to prevent the guest molecule from leaving the binding pocket during the attach phase. Here, we refer to these as "wall" restraints. Wall restraints were used to help define the bound state and prevent the guest from leaving the host during the attach phase. For CB8, eight wall restraints were set on the guest relative to a carbon in each glycoluril unit. Referred to by atom name from the files provided, these were carbons C2, C6, C10, C14, C18, C22, C26, and C31. For the TEMOA and TEETOA hosts, four wall restraints were set on the guests relative to carbons (C47, C53, C35, and C41) surrounding the center of the cavity. Wall restraints were not attached, thus did not need to be released. The parameters used for the wall restraints were: (a) wall distance = 14 Å; (b) force constant = 50 ∕ ∕Å 2 .