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. 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.

  2. Refractory Complex Concentrated Alloy Melting Point Calculation

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

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

  3. High Entropy Alloy Melting Point Calculation

    05 Mar 2020 | | Contributor(s):: Zachary D McClure, Saaketh Desai, Alejandro Strachan

    Calculate melting point of high entropy alloys through phase coexistence method

  4. Nanoparticle Shape Lab

    10 Jan 2020 | | Contributor(s):: JCS Kadupitiya, Nicholas E. Brunk, Vikram Jadhao

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

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

    27 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

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

    Closed | Responses: 0

    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...


  7. Polyvalent Nanoparticle Binding Simulator

    16 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

  8. 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...

  9. Rajmohan Muthaiah


  10. 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...


  11. 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...

  12. 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

  13. Ions in Nanoconfinement

    22 Dec 2017 | | Contributor(s):: Kadupitige Kadupitiya, Nasim Anousheh, Suresh Marru, Fox, Geoffrey C., Vikram Jadhao

    The Ions in Nanoconfinement app empowers users to simulate ions confined between material surfaces that are nanometers apart, and extract the associated ionic structure.

  14. a question about ECHENDID package

    Closed | Responses: 0

    Dear sir / madam

    I want to use ECHEMDID package, I tried ECM example in computers with different CPU numbers, but there is not any change in speed and it takes very long...


  15. LAMMPS Data-File Generator

    01 Aug 2017 | | Contributor(s):: Carlos Miguel Patiño, Lorena Alzate-Vargas, Chunyu Li, Benjamin P Haley, Alejandro Strachan

    This tool generates all necessary input files for LAMMPS simulations of molecular systems starting with an atomistic structure.

  16. Electrochemical Simulation

    20 Jul 2017 | | Contributor(s):: Joseph Anderson

    Simulate molecular dynamics using LAMMPS as well as an addition electrochemical force field (EChemDID)

  17. Spectral Phonon Relaxation Time Calculation Tool Based on Molecular Dynamics

    27 Jul 2017 | | Contributor(s):: Divya Chalise, Tianli Feng, Xiulin Ruan

    Thermal conductivity is an important material property which affects the performance of a wide range of devices from thermoelectrics to nanoelectronics. Information about phonon vibration modes and phonon relaxation time gives significant insight into understanding and engineering...

  18. Structure-Force Field Generator for Molecular Dynamics Simulations

    01 Aug 2017 | | Contributor(s):: Carlos Miguel Patiño, Lorena Alzate-Vargas, Alejandro Strachan

    Atomistic and molecular simulations have become an important research field due to the progress made in computer performance and the necessity of new and improved materials. Despite this, first principle simulations of large molecules are still not possible because the high computational time and...

  19. Glass transition temperature notebook

    22 May 2017 | | Contributor(s):: Benjamin P Haley, Lorena Alzate-Vargas

    Calculate the glass transition temperature of an atomistic, amorphous system by running MD simulations in a notebook

  20. Vacancy Formation Energy with MD

    03 May 2017 | | Contributor(s):: Sam Reeve, Alejandro Strachan

    Calculate vacancy formation energy with molecular dynamics and various atomic interaction models