[lammps-users] calculating rms distance

LAMMPS LAMMPS Mailing List Mirror
1

Hi,

could anyone suggest the best way to calculate rms distance for a particular atomic species using lammps ?

I want to see its behaviour as a function of temperature.

I am also interested in tracking how a particular atomic species moves from its lattice site as the temperature is increased (3D plot for a single unit cell). Any input on how to get this information would be of great help.

thanks for your help.

Anurag

2

Compute displace/atom calculates the displacement
of each atom. You can them dump it or use it in
a formula to average it, etc.

Steve