Mean Squared Displacement (MSD) Calculation in LAMMPS

The "compute msd" command define a computation that estimates the mean-squared displacement (MSD) of the group of atoms, including all effects due to atoms passing through periodic boundaries in LAMMPS package.
learn more: lammpstube.com

[@gustave4u]

extremely well explained! thanks a lot!!!

[@lammpstube]

You are welcome!

[@rajakshat628]

Hello, I would like to request a video tutorial on how to calculate the diffusive regime for Mean Squared Displacement (MSD). Thank you in advance for considering this request

[@lammpstube]

Hi!
This video will be released soon on the channel.

[@anjalishankar]

How to calculate elemental MSD in a binary compound? e.g. if its NaCl, how to calculate MSD of Na in NaCl and Ca in NaCl?

[@lammpstube]

For this, you must define Cl and Na atoms as separate groups, and for each group, define a separate MSD calculation command. Finally, these calculation outputs can be called in the "thermo_style" command.

[@anjalishankar]

@@lammpstube thank you so much.

[@lammpstube]

you're welcome@@anjalishankar