Trajectory data is typically stored in a wrapped form, with coordinates of the molecules folded back into the central MD box. Hence, for the computation of the cms-MSDs of the molecules, the trajectory data needs to be properly unwrapped. It has recently been reported that certain unwrapping schemes, when applied to trajectories from NpT simulations, might introduce artifacts, which lead to unphysically large self-diffusion coefficients. To unfold our NVT and NpT simulation data, we have relied on a procedure similar to the toroidal-view-preserving scheme discussed in Ref. , which prevents these effects. It is built into our homegrown software-packages MOSCITO and MDorado.[51] It is our experience, that the popular MDAnalysis-package does also seem to handle this issue properly. III. CONTROLLING THE STATISTICAL ACCURACY OF THE COMPUTED TRANSPORT PROPERTIES