Dear lammps users,
I would like to simulate the interaction of a hydrogenated diamond surface with boron containing species (BH, BH2...).
I can use the REBO potential for interaction between atoms (C and H) of the substrate and ReaxFF potential (ffield.reax.AB) for interaction between atoms (B and H) of the radicals.
The only possibility I have to model my system with both pair styles is to use the hybrid style.
But I read in the doc that
"Currently the reax pair style cannot be used as part of the hybrid pair style. Some additional changes still need to be made to enable this. "
What about that changes ?
Regards.
Laurent.
Hi Laurent,
You cannot hybrid manybody potentials such as rebo and reaxff because there is no way to break up the manybody contributions. But you can use pair_style hybrid/overlay that just add everything together.
Ray
Actually you can with rebo or any manybody potential (except reaxFF
currently) with pair hybrid, so long as you define a subset of atom types (e.g. 1, 2, 5)
within which all the manybody interactions occur. In this case, the
manybody potential knows nothing about atoms of type 3,4. You
need to define other (typically pairwise) potentials as part of pair hybrid for 3-3, 3-4, 4-4
interactions as well as 1-3, 2-3, 5-3 interactions, etc.
Steve