Tags: molecular dynamics


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. Temperature Accelerated Dynamics

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

    Simulate temperature accelerated dynamics

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

    29 Jul 2011 | | 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 will address how these reactive force fields can be trained against QM-data, thus greatly enhancing...

  3. nanoMATERIALS nanoscale heat transport

    03 Nov 2010 | | 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

  4. MiniMol: Minimal Molecular Simulation Tool

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

    Perform simple molecular dynamics and statics simulations.

  5. Heeyuen Koh


  6. 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...


  7. Chandra Veer Singh


  8. 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...


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

    18 Dec 2009 | | 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 understanding of how materials work at molecular scales. The module consists of: i) Two introductory...

  10. Additional Tutorials on Selected Topics in Nanotechnology

    23 Mar 2011 | | 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.

  11. Stefan Bringuier

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


  12. Frederic Sansoz


  13. 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...


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

    21 Jan 2011 | | 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 DOE-funded Research Centers at Lawrence Berkeley National Laboratory.

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

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

    Guest lecturer: Alejandro Strachan. 

  16. 2010 NCN@Purdue Summer School: Electronics from the Bottom Up

    20 Apr 2010 |

    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.

  17. 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.


  18. Addressing Molecular Dynamics Time-scale Issues to Study Atomic-scale Friction

    12 Oct 2010 | | Contributor(s):: Ashlie Martini

    This presentation will include an introduction to several accelerated molecular dynamics methods. However, particular focus will be given to parallel replica (ParRep) dynamics in which atomistic simulations are run parallel in time to extend their total duration. The ParRep method is based on...

  19. Tutorial 3: Materials Simulation by First-Principles Density Functional Theory

    14 Sep 2010 | | Contributor(s):: Umesh V. Waghmare

    This two-part lecture will provide an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nano- structures and extended periodic materials.

  20. Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II

    09 Sep 2010 | | Contributor(s):: Umesh V. Waghmare