For the equilibrations and the production run, the temperature of the system was held constant with the velocity-rescale thermostat 53 at 298.15 K. Furthermore, equations of motion were integrated with the leap-frog integrator, using a time step of 2 fs. For the NPT equilibration and the production run, the pressure of the system was modified by the Parrinello-Rahman barostat with a coupling constant of τ p = 1.0 ps and a reference pressure of 1 bar.