The system was prepared with Gromacs tools before minimization and equilibrations in the NPT ensemble (0.5 ns). The simulations were propagated over 200 ns with a 2 fs time step in the constant temperature (310 K) and constant pressure (1 bar) ensemble (NPT), employing the Nosé-Hoover thermostat (τ T = 1 ps) and Parrinello-Rahman barostat (τ P = 5 ps), respectively. The trajectory was saved every 0.2 ps for subsequent analyses.