Books

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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.

Tutorials

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This page has links to LAMMPS-related tutorial materials — either materials the LAMMPS developers have used or that were created by others. We’re also happy to list resources created and hosted by other groups that are of interest to people learning LAMMPS. Please contact the LAMMPS development team if you have links or documents you wish to contribute and post here.

We also hold LAMMPS workshops every two years in Albuquerque, NM, which include a beginners session where tutorial-style information is presented. See the Workshops page for details and PDFs of slides or video recordings.

Documentation on LAMMPS Molecular Dynamics Simulator

Books

General molecular dynamics

About LAMMPS specifically

Tutorials