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 (41-60 of 167)

  1. 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

  2. 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

  3. Zhao Li

    http://nanohub.org/members/115622

  4. Stephan Lloyd Watkins

    http://nanohub.org/members/111453

  5. Fernando Cruz

    http://nanohub.org/members/111001

  6. Luca Bergamasco

    http://nanohub.org/members/108824

  7. 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

  8. 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

  9. rajesh prasanth

    http://nanohub.org/members/89990

  10. 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

  11. 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

  12. Vikram Kulkarni

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

    http://nanohub.org/members/88100

  13. [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...

    http://nanohub.org/resources/19299

  14. 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...

    http://nanohub.org/members/86640

  15. Sam Reeve

    My research focuses on molecular dynamics (MD) simulations and uncertainty quantification. I developed functional uncertainty quantification (FunUQ) for MD in order to quantify and understand...

    http://nanohub.org/members/85981

  16. Crystalline Cellulose - Atomistic Toolkit

    05 Aug 2013 | Tools | Contributor(s): Mateo Gómez Zuluaga, Robert J. Moon, Fernando Luis Dri, Pablo Daniel Zavattieri

    Crystalline Cellulose - Atomistic Toolkit

    http://nanohub.org/resources/ccamt

  17. Frederick R Phelan Jr.

    http://nanohub.org/members/82987

  18. Ahmed-Amine Homman

    http://nanohub.org/members/82074

  19. YI ZHANG

    http://nanohub.org/members/81272

  20. Polymatic: A Simulated Polymerization Algorithm

    26 Mar 2013 | Downloads | Contributor(s): Lauren Abbott, Coray Colina

    Polymatic is a set of codes for structure generation of amorphous polymers by a simulated polymerization algorithm. The main task of Polymatic is to perform polymerization steps within a system...

    http://nanohub.org/resources/17278