All trajectory data were stored in a wrapped form, with coordinates of the molecules folded back into the central MD box. Hence, for the computation of the MSDs of the molecules, the trajectory data needed to be properly unwrapped. To unfold our N pT simulation data, we relied on a procedure similar to the toroidalview-preserving scheme discussed in ref. to avoid artifacts that could lead to unphysically large self-diffusion coefficients, possibly also affecting all related transport properties.