Hi Professor David:
In the diffusion modeling for single component (such as N2), there are four .dat file generated, namely, msd_self_N2_0.dat, msd_self_total_0.dat, msd_onsager_N2_0_N2_0.dat and msd_onsager_total.dat. And I want to calculate the diffusion coefficient of N2, which one .dat file could be used?
Moreover, for multiple components, if I want calculate the diffusion coefficient for each one, should I use the corresponding msd_self_total_0/1/2.dat ?
Thanks very much!
Best wishes!