Diffusivity in LAMMPS

LAMMPS LAMMPS Mailing List Mirror
1

Hi,

I am currently working on a system where I need to find the diffusivity of A in an ionic mixture of (A+B+C). How can I fix the MSD for estimating diffusivity in LAMMPS. It was not clearly mentioned in the manual. Please give some suggestions on grouping.

Thanking you.

with regards
K.RAKESH.

2

See the group command for assigning A atoms to a group.
See the compute msd command for calculating the MSD of
a group of atoms.

Steve