For the non-protein systems, a step-wise protocols was employed to relax the system, consisting on a short minimization followed a 20 ps long thermalization to 300 K in the NVT ensemble (constant amount of substance, volume and temperature), and a 50 ps long MD simulation in the NPT ensemble (same as NVT but constant pressure instead of volume, set to 1 bar) to reach a stationary density value. In the case of the protein complexes, the heating was performed in 2 ns, and the NPT MD simulation was 4 ns long. These relaxation simulations were performed using the Berendsen thermostat and barostat. An exception to this protocol was made for the alanine octapeptide, which was not equilibrated. Instead, simulations were conducted directly in the NVE ensemble, starting from Leap-generated coordinates with initial velocities randomly assigned according to a