lammpstutorials.github.io

LAMMPS tutorials

This is the repository of the LAMMPS tutorials webpage. All the LAMMPS input scripts and data files can be found in a separate repository named lammpstutorials-inputs.

The tutorials are compatible with the 22Jul2025 release of LAMMPS.

About LAMMPS tutorials

The LAMMPStutorials website is made of seven tutorials that are ordered by increasing difficulty. Lennard-Jones fluid is meant for absolute LAMMPS and molecular dynamics beginners, and the complexity of the simulation is progressively increased for Pulling on a carbon nanotube, Polymer in water, Nanosheared electrolyte, and Reactive silicon dioxide. Finally, Water adsorption in silica and Free energy calculation use some more advanced simulation methods that are commonly used when studying soft matter systems, respectively grand canonical Monte Carlo simulations and a free energy method named umbrella sampling.

Access the files

You can access all the files by cloning this repository with its submodules:

git clone https://github.com/lammpstutorials/lammpstutorials.github.io.git --recurse-submodule

Alternatively, you can download the inputs only:

git clone https://github.com/lammpstutorials/lammpstutorials.github.io.git

The Matplotlib Pyplot functions for the figures are shared here.

Template

The template from the first page has been adapted from HTML5 UP. The other pages use the Sphinx generator with the furo style.

The article

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}
}

Authors

• 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.

Acknowledgements

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.