The attach-pull-release windows were prepared using pAPRika 1.0.4, which consists of: adding three non-interacting anchor particles, defining host and guest anchor atoms, configuring Boresch-style restraints , the addition of solvent and ions, and preparation of OpenMM XML files. First, three heavy atoms for each host were defined as host anchor atoms (H1, H2, and H3), and two heavy atoms for each guest were defined as guest anchor atoms (L1, and L2). Guest anchor atom L1 was shifted to the origin, and the host-guest complex was oriented by aligning the vector formed by L1 and L2 to the -axis. Three non-interacting particles, called dummy atoms (D1, D2, and D3), were added to the system along the -axis below the guest molecule at distances of 6, 9, and 11.2 Å, respectively. The third dummy atom (D3) was also offset by 2.2 Å, in the -axis.