Toluene was parameterized and created the same way as Section 2.3.1, except without any protein present. The system's energy was then locally minimized with a tolerance of 10 kJ/mol. The system was subsequently equilibrated in OpenMM under constant pressure at 0.987 atm with and 300 K using a Monte Carlo barostat for 25 ns using a Langevin integrator with a 1 ps timestep and 1/ps collision rate.