An analytical benchmark and a Mathematica program for MD codes: Testing LAMMPS on the 2nd generation Brenner potential
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Antonino Favata,
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Andrea Micheletti,
Andrea MichelettiUniversity of Rome TorVergata
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Seunghwa Ryu,
Seunghwa RyuKorea Advanced Institute of Science and Technology (KAIST)
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Nicola M. Pugno
Nicola M. PugnoUniversity of Trento
Description of this data
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 of the benchmark by a significant amount, and provide evidence of the reason.
Experiment data files
Description of this data
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 of the benchmark by a significant amount, and provide evidence of the reason.
Experiment data files
This data is associated with the following peer reviewed publication:
Latest version
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Version 1
2016-08-19
Published: 2016-08-19
DOI: 10.17632/59zprvxrkj.1
Cite this dataset
Favata, Antonino; Micheletti, Andrea; Ryu, Seunghwa; Pugno, Nicola M. (2016), “An analytical benchmark and a Mathematica program for MD codes: Testing LAMMPS on the 2nd generation Brenner potential”, Mendeley Data, v1 http://dx.doi.org/10.17632/59zprvxrkj.1
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Licence
The files associated with this dataset are licensed under a GNU Public License Version 3 licence.
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