The crystalline structure of the [8]CPP was simulated at a temperature of 300 K and 1 atm of pressure for 10 ns (see simulation details in 2.2). Equilibration was reached in the very first picoseconds. The results in Table show that the box dimension reduce a 2% its volume compared with the experimental structure. This small disagreement between simulated and experimental structure is normally acceptable and in line with previous reports for organic crystals. 3.3 Structural analysis