Bonding energy between slabs for different slab separation distances

I would like to compare the experimental bonding energy between slabs of the same material for different slab distance using LAMMPs. How do I set this up in LAMMPS? Is it reasonable to use PBC in all directions since the experimental interface width in x and y direction is finite. Also, do I need to specify a different FF for the interface?


This forum may not be the best place to receive the help you need to design your research. Instead, you should find good publications and try to reproduce some results. Then if you have some specific LAMMPS questions, you can try your luck here again.

Best luck,