In the pull phase, the guest molecule was pulled from the host along a reaction coordinate defined as the distance between D1-L1. The two angles, D2-D1-L1 and D1-L1-L2, were restrained at 180 • throughout the pull phase. The guest was pulled up to a distance of 18 Å from the first window in intervals of 0.4 Å totaling to 46 windows.