The diffusion coefficient obtained by calculating msd by lammps is the diffusion coefficient driven by concentration difference.Can lammps calculate the diffusion coefficient of chemical potential gradient driven diffusion？Or for multicomponent gases，Can lammps calculate the chemical potential gradient of one component in a certain direction of space ? Can we calculate the diffusion flux of this component in space ?
Thank you all.
No, it is not. It is based on the motion of random walkers.
oh…I made a mistake.Thank you.