Skip to content

.DESCRIPTION.md

Latest commit

 

History

History
79 lines (59 loc) · 2.91 KB

.DESCRIPTION.md

File metadata and controls

79 lines (59 loc) · 2.91 KB

A Set of Tutorials for the LAMMPS Simulation Package [Article V1.0]

DOI DOI License: CC BY 4.0 PDF


This repository contains the sources for the article introducing a suite of tutorials designed to make learning LAMMPS more accessible for new users.

Tutorials

  • Tutorial 1: Lennard-Jones fluid
  • Tutorial 2: Pulling on a carbon nanotube
  • Tutorial 3: Polymer in water
  • Tutorial 4: Nanosheared electrolyte
  • Tutorial 5: Reactive silicon dioxide
  • Tutorial 6: Water adsorption in silica
  • Tutorial 7: Free energy calculation
  • Tutorial 8: Reactive Molecular Dynamics

Input files

All the input files from the tutorials can be found in the files/ folder. The Python scripts used to generate the plots are also provided.

For each tutorial, a .manifest file lists all the files required to follow the tutorial. These files can be downloaded from the LAMMPS-GUI by selecting Start Tutorial X. The solutions to the tutorials are provided within the solution repository located in each tutorial folder.

PDF

Access here the last version of the PDF, published-version-v1.0.pdf, or clone this repository and compile the .tex file yourself by typing in a terminal:

make

Ensure you have LaTeX and the necessary dependencies installed on your system before attempting to compile.

Contributing

We welcome contributions to improve the tutorials. If you encounter any issues, have suggestions, or want to ask questions, please open an issue in this repository. You can also contribute by submitting a pull request to improve the tutorials or fix any bugs. Your feedback and contributions help make the tutorials more useful for everyone.

Citing this work

If you use this project in your work, please cite:

@article{GravelleAlvaresGissingerKohlmeyer2025,
  title        = {A Set of Tutorials for the {LAMMPS} Simulation Package},
  author       = {Simon Gravelle and Cecilia M. S. Alvares and Jacob R. Gissinger and Axel Kohlmeyer},
  journal      = {LiveCoMS},
  volume       = {6},
  number       = {1},
  pages        = {3037},
  year         = {2025},
  doi          = {10.33011/livecoms.6.1.3037},
}

License

This project is licensed under the Creative Commons Attribution 4.0 International License. This license covers all the input files/ and tutorial content. For more details, see the LICENSE file.