# LAMMPS tutorials This is the repository of the [LAMMPS tutorials](https://lammpstutorials.github.io/) webpage. All the LAMMPS input scripts and data files can be found in a separate repository named [lammpstutorials-inputs](https://github.com/lammpstutorials/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](https://lammpstutorials.github.io/sphinx/build/html/tutorials/level1/lennard-jones-fluid.html) is meant for absolute LAMMPS and molecular dynamics beginners, and the complexity of the simulation is progressively increased for [Pulling on a carbon nanotube](https://lammpstutorials.github.io/sphinx/build/html/tutorials/level1/breaking-a-carbon-nanotube.html), [Polymer in water](https://lammpstutorials.github.io/sphinx/build/html/tutorials/level2/polymer-in-water.html), [Nanosheared electrolyte](https://lammpstutorials.github.io/sphinx/build/html/tutorials/level2/nanosheared-electrolyte.html), and [Reactive silicon dioxide](https://lammpstutorials.github.io/sphinx/build/html/tutorials/level3/reactive-silicon-dioxide.html). Finally, [Water adsorption in silica](https://lammpstutorials.github.io/sphinx/build/html/tutorials/level3/water-adsorption-in-silica.html) and [Free energy calculation](https://lammpstutorials.github.io/sphinx/build/html/tutorials/level3/free-energy-calculation.html) 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](https://github.com/lammpstutorials/lammpstutorials-inputs) only: ``` git clone https://github.com/lammpstutorials/lammpstutorials.github.io.git ``` The Matplotlib Pyplot functions for the figures are shared [here](https://github.com/simongravelle/pyplot-perso). ### Template ### The template from the first page has been adapted from [HTML5 UP](https://html5up.net/). The other pages use the [Sphinx](https://www.sphinx-doc.org/) generator with the [furo style](https://github.com/pradyunsg/furo). ## The article The official article can be found on [LiveCoMS](https://livecomsjournal.org/index.php/livecoms/article/view/v6i1e3037), and the source of the article on [GitHub](https://github.com/lammpstutorials/lammpstutorials-article). 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). ```bibtex @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](https://github.com/simongravelle) (corr. author), Université Grenoble Alpes, CNRS, LIPhy, 38000 Grenoble, France. - [Cecilia M. S. Alvares](https://github.com/cecimarques), Department of Chemistry, University of Warwick, Coventry CV4 7AL, United Kingdom - [Jacob R. Gissinger](https://www.stevens.edu/profile/jgissing), Stevens Institute of Technology, Hoboken, NJ 07030, USA. - [Axel Kohlmeyer](https://sites.google.com/site/akohlmey), 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.