LAMMPS, Large-scale Atomic/Molecular Massively Parallel Simulator, is a classical molecular dynamics code with a focus on materials modeling.

LAMMPS has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale.

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All Categories (1-20 of 78)

  1. How to fix 'NoneType' return and Keyerror.

    Q&A|Closed | Responses: 0

    Is this tool still maintained?


    I am unable to even get it to convert a very simple molecule.

    When I run it on nanohub, I get an error that...


  2. Simplifying Computational Simulations: Using Large Language Models for Automated Research in Materials Science

    Online Presentations | 22 May 2024 | Contributor(s):: Ethan Holbrook

    In this hands-on workshop, we will explore the transformative role of Large Language Models (LLMs) in computational materials science, emphasizing their integration into the LAMMPS molecular dynamics (MD) simulation framework. ...

  3. Large language model competition for LAMMPS

    Tools | 20 Mar 2024 | Contributor(s):: Ethan Holbrook, Saswat Mishra, Juan Carlos Verduzco Gastelum, William Zummo, Kat Nykiel, Alejandro Strachan

    Large language model competition for LAMMPS

  4. Large Language model demonstration for LAMMPS

    Tools | 08 Jan 2024 | Contributor(s):: Ethan Holbrook, Juan Carlos Verduzco Gastelum, Saswat Mishra, Kat Nykiel, William Zummo, Alejandro Strachan

    Large Language model demonstration for LAMMPS

  5. Jun 09 2023

    Exploring the Nano World: Building Nanoscale Structures with Polymer Modeler

    Exploring the Nano World: Building Nanoscale Structures with Polymer ModelerPresenter:Dr. Tongtong (Tanya) Shen, AppleDate and Time:June 9, 2023; 2:00 - 3:00 PM EDTRegister hereAbstract:The...


  6. Teaching and Learning with the MIT Atomic Scale Modeling Toolkit's Classical and Quantum Atomic Modeling Applications

    Online Presentations | 23 Dec 2022 | Contributor(s):: Enrique Guerrero

     We will perform molecular dynamics computations using LAMMPS, simple Monte Carlo simulations including the Ising model, and run quantum chemistry and density functional theory computations.

  7. How to make p3ht polymers

    Q&A|Closed | Responses: 5

    I want to make a polymer of p3ht but it doesn't work. when I try to make a polymer by uploading a p3ht monomer in z-matrix format, only Monomer-zmatrices,OutputLog,Download is displayed in...


  8. LAMMPS Data File Generator Tool Demo

    Online Presentations | 15 Apr 2022 | Contributor(s):: Carlos Miguel Patiño

    A quick demonstration of the nanoHUB tool LAMMPS Data-File Generator. This was developed as part of the 2017 NCN URE program.

  9. TypeError: 'NoneType' object is not subscriptable

    Q&A|Closed | Responses: 3

    Hello, thank you for uploading this great tool.

    I uploaded a pdb file of graphene generated by Material Studio and chose the Dreiding force field. ...


  10. How do I run the example Si in.elastic test example in the nanohub Lammps tool

    Q&A|Closed | Responses: 2

    The example for elastic stress that comes with lammps uses...:  in.elastic and init.mod and potential.mod and displacement.mod and Si.wc files. How do I run this 'simple'...


  11. MIT Atomic-Scale Modeling Toolkit

    Tools | 15 Jan 2008 | Contributor(s):: David A Strubbe, Enrique Guerrero, daniel richards, Elif Ertekin, Jeffrey C Grossman, Justin Riley

    Tools for Atomic-Scale Modeling

  12. Aminul Islam Olin


  13. MATE 370 Virtual Lab: Exploring Phase Transformations Through nanoHUB Nanomaterial Mechanics Explorer Tool

    Teaching Materials | 24 Sep 2020 | Contributor(s):: Mohsen B Kivy, Crystal Ipong

    This lab explores the kinetics of phase transformation using nanoHUB tools.

  14. Parsimonious neural networks

    Tools | 06 Jul 2020 | Contributor(s):: Saaketh Desai, Alejandro Strachan

    Design and train neural networks in conjunction with genetic algorithms to discover equations directly from data

  15. Refractory Complex Concentrated Alloy Melting Point Calculation

    Tools | 25 May 2020 | Contributor(s):: Zachary D McClure, Saaketh Desai, Alejandro Strachan

    Calculate melting point of BCC-type high entropy alloys through phase coexistence method

  16. Test Tool for Neural Network Reactive Force Field for CHNO systems

    Tools | 30 Apr 2020 | Contributor(s):: Pilsun Yoo, Saaketh Desai, Michael N Sakano, Peilin Liao, Alejandro Strachan

    Run molecular dynamics and Do testing using the neural network reactive force field for HE materials

  17. Gaurav Arora


  18. High Entropy Alloy Melting Point Calculation

    Tools | 19 Feb 2020 | Contributor(s):: Zachary D McClure, Saaketh Desai, Alejandro Strachan

    Calculate melting point of high entropy alloys through phase coexistence method

  19. JZ SPIN


  20. Nanoparticle Shape Lab

    Tools | 23 Dec 2019 | Contributor(s):: JCS Kadupitiya, Nicholas E. Brunk, Vikram Jadhao

    Simulates the low-energy shapes of nanocontainers over a wide range of solution conditions