The system was equilibrated at 300 K before gradually being heated up to 1000 K over 0.7 ns. Another equilibration for a period of time between 1 and 1.6 ns was carried out at 1000 K, after which the system was cooled down to 300 K over a 0.7 ns period. Finally, a 2 ns production run was performed at 300 K. The heating process raised the temperature of the system above its melting point, thus allowing free movement of all molecules and faster equilibration. The heating process was omitted for simulations in toluene since it is a liquid at room temperature.