Lammps compiling with ASE


I’m a new user of lammps compiling with the interface of ASE (Atomic Simulation environment). I’m trying to test the Au-Si potential (available at NIST) before moving to DFT calculations. I’m interested in calculating the Binding energies of Au atoms at different sites on Si solid surface.

Is there anyone who has experience in such type of similar studies?



If your Q is about how to do this thru ASE, it’s probably
best to post to their forum or mail list. If it’s about how
to compute binding energies in MD, I suggest a literature
search. The basic idea is to compute the energy of a small
minimized-energy system with and without the additional