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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. Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials

    03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

    This lecture introduces the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.

  2. 2d Ideal Gas Molecular Dynamics

    01 Sep 2011 | Tools | Contributor(s): Terence Musho, Greg Walker

    Simulation of a 2d molecular gas with specified temperature boundary conditions

  3. 1-D Chain Dispersions

    01 Sep 2011 | Tools | Contributor(s): Nicholas Roberts, Greg Walker

    1-D Chain of atoms, bases and layers to produce phonon dispersion

  4. Temperature Accelerated Dynamics

    03 May 2011 | Tools | Contributor(s): Justin Riley, Markus J. Buehler

    Simulate temperature accelerated dynamics

  5. Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure

    12 Sep 2011 | Online Presentations | Contributor(s): Adri van Duin

    This lecture will describe how the traditional, non-reactive FF-concept can be extended for application including reactive events by introducing bond order/bond distance concepts. Furthermore, it...

  6. nanoMATERIALS nanoscale heat transport

    03 Nov 2010 | Tools | Contributor(s): Keng-Hua Lin, Sean Sullivan, Mathew Joseph Cherukara, Alejandro Strachan, Tianli Feng, Xiulin Ruan, Bo Qiu

    Non-equilibrium MD simulations of heat transport in nano-materials

  7. MiniMol: Minimal Molecular Simulation Tool

    18 Mar 2011 | Tools | Contributor(s): Ellad B Tadmor, Ron Earle Miller, Ryan S Elliott

    Perform simple molecular dynamics and statics simulations.

  8. Heeyuen Koh

  9. Buddy Damm

    I am interested in applying computational materials science tools to practicle issues in ferrous metallurgy in order to advance our understanding and applications of steels. My educational...

  10. Chandra Veer Singh

  11. Molecular dynamics simulations of materials

    What is MD? Molecular dynamics involves the numerical solution of the classical equations of motion (F=ma) for every single atom in material. The result is a very detailed description of the...

  12. Atomic Picture of Plastic Deformation in Metals via Online Molecular Dynamics Simulations

    01 Jun 2011 | Courses | Contributor(s): Alejandro Strachan

    The main goal of this learning module is to introduce students to the atomic-level processes responsible for plastic deformation in crystalline metals and help them develop a more intuitive...

  13. Additional Tutorials on Selected Topics in Nanotechnology

    29 Mar 2011 | Workshops | Contributor(s): Gerhard Klimeck, Umesh V. Waghmare, Timothy S Fisher, N. S. Vidhyadhiraja

    Select tutorials in nanotechnology, a part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up.

  14. Stefan Bringuier

    I’m currently a graduate student in Materials Science and Engineering at the University of Arizona pursuing my PhD

  15. Frederic Sansoz

  16. In the context of molecular dynamics, when does classical mechanics breakdown?

    Closed | Responses: 0

    In the context of molecular dynamics, when does classical mechanics breakdown? I viewed a lecture and wrote down some of the main points that the professor discussed. One of them was the...

  17. OPV: Time Domain Ab Initio Studies of Organic-Inorganic Composites for Solar Cells

    31 Jan 2011 | Online Presentations | Contributor(s): Oleg Prezhdo

    This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both...

  18. ME 597A Lecture 13: Uncertainty Quantification of Molecular Dynamics Simulations

    31 Jan 2011 | Online Presentations | Contributor(s): Alejandro Strachan

    Guest lecturer: Alejandro Strachan.

  19. 2010 NCN@Purdue Summer School: Electronics from the Bottom Up

    18 Jan 2011 | Workshops

    Electronics from the Bottom Up seeks to bring a new perspective to electronic devices – one that is designed to help realize the opportunities that nanotechnology presents.

  20. how to compute the potential relief of DWNT

    Closed | Responses: 0

    which tool is to be used if i want to compute the potential relief of an double wall nanotube? whats the difference between molecular dynamics simulation and ab initio calculation., a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.