Radiation damage


I am trying to run lammps for radiation damage calculation. To have a good simulation input i am concered how much maximum energy we can give to a Primary Knock-on Atom (PKA).

That depends on the potential you are using. How close
it allows 2 atoms to get and still produces reasonable
forces. Then you just have to insure you time integrate
with small enough steps to handle large forces, e.g.
with fix dt/reset.