The reference 18-MEA langmuir monolayer system was submitted to a three-step equilibration protocol consisting of (i) a 100 ps long Brownian Dynamics simulation in the canonical (NVT) ensemble at 10 K, (ii) a 12 ps long MD simulation in the NVT ensemble at 10 K, and, (iii) a 24 ps long MD simulation in the NVT ensemble at 300 K. The first two steps were carried out with positional restraints using a force constant of 50 kcal/mol/Å on the solute atoms and employing a 1.0 fs time step. In the third step, positional restraints were lifted and a 2.0 fs time step was used. All three steps were carried out using the Langevin thermostat to control the system's temperature. The resulting structure was then subjected to a single production MD simulation using an NVT ensemble for 500 ns at 300 K with a 2.0 fs time step. The final step was carried out using the Nosé-Hoover thermostat .