as an estimate, which is based on the Stokes-Einstein equation. This approach, however, might have its limitations. Note that the number of molecules N X in X might also be different from the number of water molecules in our reference system N W . To achieve a comparable level of statistics with respect to the water simulations, we can adjust the number of consecutive simulations n X to compensate for that. By recognizing that the contributions from different water molecules in Table . Outline of the systems studied. It is indicated, whether the simulations are performed using NVT or NpT conditions. T is the simulation temperature, p the pressure, and ρ the mass density. The time between two consecutively stored frames is given by ∆τX, whereas τ t X describes the total simulation length. The averaged linear molecular diameter sX is obtained from Equation . a rather small MD cell (in comparison to the size of a macroscopic system) can be considered only partially statistically independent, this change can be exactly compensated by varying the number of consecutive simulations n X using