Hi,
Self diffusion coefficient can be computed through LAMMPS through msd command.Is there any way to compute transport diffusion coefficient (through Fick's Law) with LAMMS directly or i will have to write a post processing tool?
Regards
Hi,
Self diffusion coefficient can be computed through LAMMPS through msd command.Is there any way to compute transport diffusion coefficient (through Fick's Law) with LAMMS directly or i will have to write a post processing tool?
the latter. but do you have any reference indicating that you can get
well converged results on for MD simulation typical length and time scales?
axel.
I do not have, but i have not seen anyone who has used this in MD simulations to mention something about typical length and time scales. So i am guessing that i will try to have converge results by trying-simulations to see what's happening. What is your opinion?
why do you need my opinion, if you have already reliable sources^1 telling
you that i must be wrong. i am just saying that there is a fundamental
difference between computing an equilibrium and a non-equilibrium property
and that expect it to be non-trivial to maintain a consistent concentration
gradient for a while so you can collect the necessary raw data for computing D.
how did you expect this to work? just adding a fix to your input?
axel.