An analytical benchmark and a Mathematica program for MD codes: Testing LAMMPS on the 2nd generation Brenner potential

@article{Favata2016AnAB,
  title={An analytical benchmark and a Mathematica program for MD codes: Testing LAMMPS on the 2nd generation Brenner potential},
  author={Antonino Favata and Andrea Micheletti and Seunghwa Ryu and Nicola Maria Pugno},
  journal={Comput. Phys. Commun.},
  year={2016},
  volume={207},
  pages={426-431}
}
Abstract An analytical benchmark and a simple consistent Mathematica program are proposed for graphene and carbon nanotubes, that may serve to test any molecular dynamics code implemented with REBO potentials. By exploiting the benchmark, we checked results produced by LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) when adopting the second generation Brenner potential, we made evident that this code in its current implementation produces results which are offset from those… Expand
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