Material and guides for LAMMPS beginner. The main website can be accessed from this page. The LAMMPS inputs are provided in a dedicated repository, together with the data files, scripts, and parameter files. The functions used for the Matplotlib graphs are available here.

Figure: Lennard-Jones fluid mixture from tutorial 1 (left), Carbon nanotube from tutorial 2 (middle), and water molecules in a cracked silica from tutorial 6 (right).

The official article can be found on LiveCoMS,
and the source of the article on GitHub.
If you use this work, please cite:

A Set of Tutorials for the LAMMPS Simulation Package [Article v1.0] by Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer,
published in Living Journal of Computational Molecular Science (LiveCoMS), 6(1), 3037 (2025).

@article{gravelle2025tutorials,
  title   = {A Set of Tutorials for the {LAMMPS} Simulation Package [Article v1.0]},
  author  = {Gravelle, Simon and Alvares, Cecilia M. S. and Gissinger, Jacob R. and Kohlmeyer, Axel},
  journal = {Living Journal of Computational Molecular Science (LiveCoMS)},
  volume  = {6},
  number  = {1},
  pages   = {3037},
  year    = {2025},
  doi     = {10.33011/livecoms.6.1.3037}
}

• Simon Gravelle (corr. author), Université Grenoble Alpes, CNRS, LIPhy, 38000 Grenoble, France.
• Cecilia M. S. Alvares, Department of Chemistry, University of Warwick, Coventry CV4 7AL, United Kingdom
• Jacob R. Gissinger, Stevens Institute of Technology, Hoboken, NJ 07030, USA.
• Axel Kohlmeyer, Institute for Computational Molecular Science, Temple University, Philadelphia, PA 19122, USA.

Simon Gravelle acknowledges funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement N°101065060. Axel Kohlmeyer acknowledges financial support from Sandia National Laboratories under POs 2149742 and 2407526.