NVT simulation data (constant simulation box size) for
practical reasons, mainly due to determination of the
electrostatic potential (see below) where a constant system
size is most appropriate. In practice, several tests showed that
the difference between the NVT and NPT simulation data was
negligibly small. Self-diffusion coefficient values shown in this
article are calculated using NPT, since the movement of the
molecules and particles is considered to be more realistic under
constant pressure. The diffusion coefficients of the NVT
ensemble are shown in Table 1 in the Supporting Information