[lammps-users] forces using airebo


I am running simulations using the AIREBO potential. Currently, I am
comparing some results generated by the original serial code to those
from LAMMPS. The forces and energies are off slightly. Looking more
closely, I noticed in the FLJ class that there is a term called cij. I
think this corresponds to the term slj in the original code, however
they do not seem to match. Also there is a dslj term (the derivative of
slj) in the original code, but no dcij in FLJ. Is this term incorporated
somewhere else?



Please contact the author of AI-REBO for LAMMPS, who
is Ase Henry: ase at mit.edu. He compared his implementation
to codes from Stuart and Brenner when he wrote it.