Books
These are not endorsements — we simply want to make the LAMMPS community aware of potentially useful resources.
General molecular dynamics
- Computer Simulation of Liquids, M. P. Allen & D. J. Tildesley — book
- Understanding Molecular Simulation: From Algorithms to Applications, D. Frenkel & B. Smit — book
- Numerical Simulation in Molecular Dynamics: Numerics, Algorithms, Parallelization, Applications, M. Griebel, S. Knapek & G. Zumbusch — book
- Statistical Mechanics: Theory and Molecular Simulation, M. Tuckerman — book
About LAMMPS specifically
Extending and Modifying LAMMPS — Writing Your Own Source Code, Shafat Mubin & Jichin Li, Packt Publishing, 2021 — book.
Please note: this book describes an older version of LAMMPS with significant differences in internal APIs and conventions. It is useful for the underlying principles of extending LAMMPS, but for current, accurate details consult the Developer Information Section in the LAMMPS manual — which did not yet exist when the book was written.
This book is aimed at users who already know the basics of using LAMMPS and want to extend its source code for research; familiarity with C++ is helpful but not required.
LAMMPS: A Case Study For Applying Modern Software Engineering to an Established Research Software Package Axel Kohlmeyer & Richard Berger, US Research Software Engineering Conference 2025 (USRSE'25) , Philadelphia, PA, October 6-8, 2025 - Conference Proceedings.
This article reviews various changes made in recent years to the software development process of the LAMMPS simulation software package and the software itself. It thus provides background information about the development process, conventions, and policies and how these have changed over the 30+ years that LAMMPS exists.