Hi
Is there any way to calculate the transport diffusion in lammps? I am sure that you can definitely distinct the self diffusion from transport diffusion.
Hi
Is there any way to calculate the transport diffusion in lammps? I am sure
that you can definitely distinct the self diffusion from transport
diffusion.
you are asking this question the wrong way around.
step 1) figure out how one does determine "transport diffusion" in
general (cf. textbook, publications, colleagues)
step 2) compare what you need to compute with what kind of computes,
fixes, variable equations and other features LAMMPS offers
step 3) if you still come up short, write a small summary of what you
have found out, what you are specifically looking for and what you
feel is still missing and post this again to this list.
steps 1) and 2) are effectively your "homework"
axel.