. The center of mass (CoM) of the ligand was checked every 100 fs. If the CoM of the ligand moved less than 0.025 Å, the direction of the force vector was updated. Simulations were stopped when the ligand's center of mass moved further than 30 Å from its original position. A range of 15-50 dissociation trajectories were calculated depending on the τ convergence (given by the standard deviation bootstrapping). In addition to the ligand's center of mass distance progression, the H-bond studied in DUck was also recorded.