Hi,

I’m new to LAMMPS. I am trying to do a cascade simulation. Say, I have a wurtzite structure, and I want to choose a random atom as a PKA and give that PKA kinetic energy. Now, I want that PKA to travel to say [1 0 0 0] direction, how do I do that in LAMMPS?

Thank you!

Translate your lattice indices into a cartesian vector and then scale it so it produces the desired kinetic energy (via \frac{1}{2} m v^2) and use the set command to set this atom’s velocity.

Can you elaborate on that with an example?

Where is the problem to do that computation? If needed, please consult a text book on crystallography that explains how Miller indices correspond to vectors in space.