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 (21-40 of 154)

  1. Nanomaterial Mechanics Explorer

    19 Aug 2015 | Tools | Contributor(s): Christopher Chow, Michael N Sakano, shuhui tang, Alexis Belessiotis, Sam Reeve, Mitchell Anthony Wood, Kiettipong Banlusan, Alejandro Strachan

    Simulate dislocation dynamics, crack propagation, nanowire tensile tests, and phase transitions

    http://nanohub.org/resources/nanomatmech

  2. Introduction to Molecular Dynamics

    21 Apr 2015 | Online Presentations | Contributor(s): Alejandro Strachan

    This short presentation will describe the idea behind MD simulations and demonstrate its use in real applications.

    http://nanohub.org/resources/22149

  3. 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...

    http://nanohub.org/resources/22121

  4. 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...

    http://nanohub.org/resources/22069

  5. 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...

    http://nanohub.org/resources/22071

  6. 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...

    http://nanohub.org/resources/22073

  7. 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...

    http://nanohub.org/resources/22075

  8. 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...

    http://nanohub.org/resources/22077

  9. 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...

    http://nanohub.org/resources/22079

  10. Crack Propagation Simulation

    13 Mar 2015 | Tools | Contributor(s): hojin kim, Nilofer Rajpurkar, Benjamin P Haley, Alejandro Strachan

    Simulate crack propagations through materials under applied loads.

    http://nanohub.org/resources/crackpropsim

  11. 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...

    http://nanohub.org/resources/21949

  12. 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...

    http://nanohub.org/resources/22025

  13. Zhao Li

    http://nanohub.org/members/115622

  14. Stephan Lloyd Watkins

    http://nanohub.org/members/111453

  15. Fernando Cruz

    http://nanohub.org/members/111001

  16. 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...

    http://nanohub.org/resources/20312

  17. 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...

    http://nanohub.org/resources/20311

  18. rajesh prasanth

    http://nanohub.org/members/89990

  19. Molecular Dynamics Showcase

    14 Oct 2013 | Tools | Contributor(s): Michael McLennan, Chen-Yu Li, john stone, Aleksei Aksimentiev, George A. Howlett

    View interesting features of a molecular dynamics trajectory file

    http://nanohub.org/resources/mdshowcase

  20. 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...

    http://nanohub.org/wiki/MaterialScienceSimulationTools