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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  1. MIT Atomic-Scale Modeling Toolkit

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

    Tools for Atomic-Scale Modeling

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

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

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

  3. Refractory Complex Concentrated Alloy Melting Point Calculation

    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

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

    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 nitramines

  5. High Entropy Alloy Melting Point Calculation

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

    Calculate melting point of high entropy alloys through phase coexistence method

  6. Nanoparticle Shape Lab

    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

  7. LAMMPS Input Structure Generator for Functionally Graded Materials (FGM)

    17 Nov 2019 | | Contributor(s):: Md Shajedul Hoque Thakur, Mahmudul Islam, Abdullah Amin, Satyajit Mojumder, Md Mahbubul Islam

    Generates initial geometries of Functionally Graded Materials (FGM) for LAMMPS simulations

  8. Is there a way to add voronoi/atom compute to lammps?

    Closed | Responses: 1

    I am trying to monitor the average stress on each atom as a graphene sheet gets pulled apart. I planned on doing this by dividing the force on each atom by the volume of the atoms. However the...


  9. Polyvalent Nanoparticle Binding Simulator

    10 Apr 2019 | | Contributor(s):: Nilsson, Lauren, JCS Kadupitiya, Vikram Jadhao

    Simulates the binding of ligand-decorated nanoparticles to cell membrane driven by ligand-cell-receptor attraction

  10. Melting point simulation using OpenKIM

    21 Mar 2019 | | Contributor(s):: Martin Hunt, Alejandro Strachan, Saaketh Desai

    Computes melting point using a coexistence technique using interatomic potentials from OpenKIM

  11. Jupyter Examples

    17 Mar 2019 | | Contributor(s):: Martin Hunt

    Users Manual and Examples for Jupyter

  12. Structural Analysis for Molecular Dynamics Trajectories

    03 Mar 2019 | | Contributor(s):: Nicholas J Finan, Saaketh Desai, Sam Reeve, Alejandro Strachan

    This tool reads in LAMMPS trajectories and performs the following analysis: Radial Distribution Function (RDF), X-Ray Diffraction (XRD), Vibrational Density of States, and  (More to Come!). By default the tool requires trajectory files to be input by the user however there are some...

  13. LAMMPS driver tool for potential calibration

    24 Feb 2019 | | Contributor(s):: Saaketh Desai, Alejandro Strachan

    Calculates basic properties of interest with a given interatomic potential and is used to drive the calibration of the potential.

  14. Rajmohan Muthaiah


  15. Nanoparticle Assembly Lab

    28 Jan 2019 | | Contributor(s):: Nicholas Brunk, JCS Kadupitiya, Masaki Uchida, Douglas, Trevor, Vikram Jadhao

    Simulate assembly of nanoparticles into aggregates in physiological conditions.

  16. Tabulting potencial LAMMPS

    Closed | Responses: 1


    I have a potential for a molecule which depends on (r, theta, phi), also at different part cell has different variable, is it possible to tabulate such potential in...


  17. Molecular Dynamics Simulation of Displacement Cascade in Molybdenum

    06 Dec 2018 | | Contributor(s):: Gyuchul Park, Alejandro Strachan

    Displacement cascade in molybdenum was conducted by using Molecular Dynamics (MD) Simulation method. LAMMPS tool was used to run the simulation at nanoHUB. Three primary questions were answered from the simulation:1. The number of displaced atoms/interstitials with respect to time when the...

  18. FunUQ for MD

    22 Oct 2018 | | Contributor(s):: Sam Reeve, Alejandro Strachan

    Functional uncertainty quantification for molecular dynamics

  19. Simulation based Thermal Design Framework for Accelerated Structure exploration (STEDFAST)

    09 Aug 2018 | | Contributor(s):: Prabudhya Roy Roy Chowdhury, Adam Sandor Garrett, Colleen Reynolds, Xiulin Ruan

    Perform a genetic algorithm to optimize superlattice structures.

  20. LAMMPS Structure Analysis Toolkit

    01 Aug 2018 | | Contributor(s):: Nicholas J Finan, Saaketh Desai, Sam Reeve, Alejandro Strachan

    Perform structural analysis on trajectories in LAMMPS dump format