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Tags: molecular dynamics

Description

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.

All Categories (1-20 of 128)

  1. Reproducing results of "Thermal transport in SiGe superlattice thin films and nanowires"

    27 Mar 2015 | Papers | Contributor(s): Alejandro Strachan, Jonathan Mark Dunn

    In this document we show how to reproduce results in the paper "Thermal transport in SiGe superlattice thin films and nanowires", Keng-hua Lin, and Alejandro Strachan Physical...

    https://nanohub.org/resources/22121

  2. MSE 498 Lesson 10: MD

    17 Mar 2015 | Online Presentations | Contributor(s): Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...

    https://nanohub.org/resources/22069

  3. MSE 498 Lesson 11: MD

    17 Mar 2015 | Online Presentations | Contributor(s): Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...

    https://nanohub.org/resources/22071

  4. MSE 498 Lesson 12: MD

    17 Mar 2015 | Online Presentations | Contributor(s): Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...

    https://nanohub.org/resources/22073

  5. MSE 498 Lesson 13: MD

    17 Mar 2015 | Online Presentations | Contributor(s): Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...

    https://nanohub.org/resources/22075

  6. MSE 498 Lesson 14: MD

    17 Mar 2015 | Online Presentations | Contributor(s): Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...

    https://nanohub.org/resources/22077

  7. MSE 498 Lesson 15: MD

    17 Mar 2015 | Online Presentations | Contributor(s): Andrew Ferguson

    This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation...

    https://nanohub.org/resources/22079

  8. Crack Propagation Simulation

    06 Aug 2014 | Tools | Contributor(s): hojin kim, Nilofer Rajpurkar, Benjamin P Haley, Alejandro Strachan

    Simulate crack propagations through materials under applied loads.

    https://nanohub.org/resources/crackpropsim

  9. Homework assignment: learning about elastic constants via molecular dynamics simulations

    11 Mar 2015 | Teaching Materials | Contributor(s): Alejandro Strachan, David Ray Johnson

    In this homework assignment students will use molecular dynamics to compute the elastic constants of metals using an embedded atom model to describe atomic interactions. They will deform  a...

    https://nanohub.org/resources/21949

  10. Melting via molecular dynamics simulations

    10 Mar 2015 | Teaching Materials | Contributor(s): Alejandro Strachan

    In this assignment you will use MD simulations to study melting in metals using the nanoMATERIALS simulation tool in nanoHUB. You will build a supercell and heat it up to study its melting. You...

    https://nanohub.org/resources/22025

  11. Stephan Lloyd Watkins

    https://nanohub.org/members/111453

  12. Fernando Cruz

    https://nanohub.org/members/111001

  13. IMA 2013 UQ: Bayesian Calibration of Molecular Dynamics Simulations for Composite Materials Properties

    28 May 2014 | Online Presentations | Contributor(s): Paul N. Patrone

    In this talk, I discuss ongoing research whose goal is to determine, via Bayesian inference, an ensemble of inputs that represents a class of commercially important amine-cured epoxies. We...

    https://nanohub.org/resources/20312

  14. IMA 2013 UQ: DFT-based Thermal Properties: Three Levels of Error Management

    02 Apr 2014 | Online Presentations | Contributor(s): Kurt Lejaeghere

    It is often computationally expensive to predict finite-temperature properties of a crystal from density-functional theory (DFT). The temperature-dependent thermal expansion coefficient α, for...

    https://nanohub.org/resources/20311

  15. Marco Marín Suárez

    https://nanohub.org/members/98339

  16. Molecular Dynamics Showcase

    06 Jul 2013 | Tools | Contributor(s): Michael McLennan, Chen-Yu Li, john stone, Aleksei Aksimentiev

    View interesting features of a molecular dynamics trajectory file

    https://nanohub.org/resources/mdshowcase

  17. Resources for Materials Science and Engineering

    Ab initio electronic structure simulation tools ABINIT :ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...

    https://nanohub.org/wiki/MaterialScienceSimulationTools

  18. Vikram Kulkarni

    Bachelor of Science: Carnegie Mellon University 2010.Master of Science: Rice University 2013.

    https://nanohub.org/members/88100

  19. [Illinois] Physics 550 Biomolecular Physics

    05 Sep 2013 | Courses | Contributor(s): Klaus Schulten, Taekjip Ha

        Physical concepts governing the structure and function of biological macromolecules; general properties, spatial structure, energy levels, dynamics and functions, and...

    https://nanohub.org/resources/19299

  20. Roberto Rivelino

    I’m Roberto Rivelino, Associate Professor of Physics at Federal University of Bahia, Salvador, Bahia, Brazil. My research interests are in molecular and condensed matter physics. Currently, I...

    https://nanohub.org/members/86640

nanoHUB.org, 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.