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. LAMMPS Data File Generator Tool Demo

    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.

  2. TypeError: 'NoneType' object is not subscriptable

    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. ...


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

    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'...


  4. MIT Atomic-Scale Modeling Toolkit

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

    Tools for Atomic-Scale Modeling

  5. Aminul Islam Olin


  6. 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.

  7. Parsimonious neural networks

    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

  8. 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

  9. 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 HE materials

  10. Gaurav Arora


  11. 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

  12. 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

  13. 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

  14. 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...


  15. 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

  16. 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

  17. Jupyter Examples

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

    Users Manual and Examples for Jupyter

  18. 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...

  19. 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.

  20. Rajmohan Muthaiah