Is Metallic Bonding implied in nearby neutral metals when using the UFF force field, or is there some way to construct a crystal of ions and electrons? I am trying to model iron used as a base for carbon nanotubes.
I don’t know if UFF is going to be great at simulating crystalline iron. In principal, it has some appropriate terms, but was mostly parameterized on molecular species.
If you want iron + carbon nanotube, I’d recommend looking at OpenKIM, e.g. OpenKIM · Models - by Species · Interatomic Potentials and Force Fields
These potentials can be used with LAMMPS: OpenKIM · Using KIM Models · Interatomic Potentials and Force Fields
The new optimization framework will make it a bit easier to use Python to connect to LAMMPS or KIM, etc.
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