Water self-diffusion coefficient calculated by gromacs software

We performed the molecular dynamics simulation of the temperature dependence of self-diffusion coefficient of water in the supercritical area by means of Gromacs software using three-point interparticle SPC-potential. Simulation results were compared with experimental data. It is shown that the chosen method ensures good agreement of simulation results with those of other authors and experimental data. It is shown that the temperature dependence of the self-diffusion coefficient in the supercritical area is equally well approximated with Arrhenius type curves and the Cohen–Turnbull equation.