Tags: molecular dynamics (MD)


Molecular dynamics is a form of computer simulation in which atoms and molecules are allowed to interact for a period of time by approximations of known physics, giving a view of the motion of the particles. This kind of simulation is frequently used in the study of proteins and biomolecules, as well as in materials science. More information on Molecular dynamics can be found here.

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  1. Nongnuch Artrith

    Dr. rer. nat. Nongnuch Artrith (http://nartrith.atomistic.net) is a Tenure-Track Assistant Professor in the Materials Chemistry and Catalysis group at the Debye Institute for Nanomaterials Science,...


  2. 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.

  3. Visualization Dashboard for MPCAs

    09 Mar 2022 | | Contributor(s):: Juan Carlos Verduzco Gastelum, Zachary D McClure, Alejandro Strachan

    Sim2L Visualization Dashboard for Multi-Principal Component Allloys

  4. amir mohammad zarghani

    i am amir mohammad zarghani


  5. Ali lashani zand


  6. Ayman Almos Kanaan


  7. Designing Machine Learning Surrogates for Molecular Dynamics Simulations

    25 Nov 2021 | | Contributor(s):: JCS Kadupitiya

    Molecular dynamics (MD) simulations accelerated by high-performance computing (HPC) methods are powerful tools for investigating and extracting the microscopic mechanisms characterizing the properties of soft materials such as self-assembled nanoparticles, virus capsids, confined electrolytes,...

  8. Active Learning Workflow for MPCAs

    05 Oct 2021 | | Contributor(s):: Juan Carlos Verduzco Gastelum, David Enrique Farache, Zachary D McClure, Saaketh Desai, Alejandro Strachan

    Active learning workflow for MPCAs using MD simulation tool MeltHEAS for optimized melting temperatures

  9. Bishwajite Karmakar


  10. adnan zahid

    I was born and raised in the heart of Islamabad and grew up a very outgoing and active child. Always staying proactive, I ventured into a lot of different activities to show my talent. I have...


  11. The DFT calculation for Amorphous Silica is not able to process showing an error I am not able to understand.

    Closed | Responses: 1

    Whenever I am trying to perform DFT calculation of any molecule there comes the type of error which is not understandable. The recent one being for amorphous Silica stating " from pp_check_file :...


  12. 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

  13. Thermal Conductivity Simulator

    03 Oct 2020 | | Contributor(s):: Md Shajedul Hoque Thakur, Md Mahbubul Islam

    Simulate thermal conductivity of Silicon using reverse non-equilibrium molecular dynamics simulations.

  14. Jonathan Patricio


  15. Aminul Islam Olin


  16. Issue in building large polymer system

    Closed | Responses: 2

    Is it normal to see: "submitting polymer model to remote site ..." for more than 3 hrs for a large number of chains and monomers (100 chains and 1000 monomer). The simulation is still...


  17. 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.

  18. Machine Learning in Materials - Center for Advanced Energy Studies and Idaho National Laboratory

    24 Sep 2020 | | Contributor(s):: Alejandro Strachan

    his hands-on tutorial will introduce participants to modern tools to manage, organize, and visualize data as well as machine learning techniques to extract information from it. ...

  19. Molecular Dynamics Simulations for Propulsion Applications

    21 Aug 2020 | | Contributor(s):: Li Qiao

    In this talk, Prof. Qiao will discuss the use of molecular dynamics simulations to examine thermodynamics, transport properties, and fluid models of supercritical fuel systems.

  20. 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