For our Drude simulations, equilibrated coordinates of each system was converted to the Drude model in CHARMM. After, Drude oscillators were relaxed via energy minimization in CHARMM by employing 1000 steps of steepest descent minimization, followed by 500 steps of adopted-basis Newton-Raphson minimization. For solvated systems, TIP3P water models were converted to SWM4-NDP model. Equilibration of each system was subsequently carried out using OpenMM 45 using the Langevin integration algorithm 46 and a 1-fs time step. A "hard wall" constraint 47 was enforced on Drude oscillators at 0.2 Å to prevent polarization catastrophe. A dual Langevin thermostat was used to maintain the average temperature of real particles at 300 K while Drude oscillators were kept at a relative temperature of 1 K. Different schemes of the Monte-Carlo barostat were applied to each system as described above. The Lennard-Jones potential was also switched to zero from 10 to 12 Å while electrostatic forces beyond a real-space cutoff of 12 Å was calculated via PME, as is conventional for the Drude force field. Coordinates were saved every 10 ps.