I'm simulating a system that is periodic in x and y, non periodic in z. I am trying to use the slab modification for the k-space calculation, but am a bit confused how to set the z box length. Do I manually change the z boundaries such that there is empty space on either side of the slab, or do I set the z boundaries such that they just contain all the atoms?
Thanks,
Matt Petersen
The latter. LAMMPS will add the extra space internally.
Steve