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.

Resources (61-80 of 108)

  1. MIT Tools for Energy Conversion and Storage

    12 Oct 2009 | Tools | Contributor(s): Jeffrey C Grossman, Joo-Hyoung Lee, Varadharajan Srinivasan, Alexander S McLeod, Lucas Wagner

    Atomic-Scale Simulation Tools to Explore Energy Conversion and Storage Materials

    http://nanohub.org/resources/nanoenergytools

  2. Energy and Nanoscience A More Perfect Union

    29 Mar 2009 | Online Presentations | Contributor(s): Mark A. Ratner

    Huge problems of energy and sustainability confront the science/engineering community, mankind, and our planet. The energy problem comes in many dimensions, including supply, demand, conservation,...

    http://nanohub.org/resources/6554

  3. Illinois Center for Cellular Mechanics: Discovery through the Computational Microscope

    11 Feb 2009 | Online Presentations | Contributor(s): Klaus Schulten

    Computational Microscope All-atom molecular dynamics simulations have become increasingly popular as a tool to investigate protein function and dynamics. However, researchers are...

    http://nanohub.org/resources/6253

  4. Illinois PHYS 466, Lecture 4: Molecular Dynamics

    05 Feb 2009 | Online Presentations | Contributor(s): David M. Ceperley

    Molecular Dynamics What to choose in an integrator The Verlet algorithm Boundary Conditions in Space and time Reading assignment: Frenkel and Smit Chapter 4 Content: ...

    http://nanohub.org/resources/6239

  5. Nanoparticle and Colloidal Simulations with Molecular Dynamics

    05 Dec 2008 | Online Presentations | Contributor(s): Steve Plimpton

    Modeling nanoparticle or colloidal systems in a molecular dynamics (MD) code requires coarse-graining on several levels to achieve meaningful simulation times for study of rheological and other...

    http://nanohub.org/resources/5668

  6. MSE 597G Lecture 4: Interatomic potentials I

    14 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    Interatomic potentials: pairwise potentials.

    http://nanohub.org/resources/5776

  7. MSE 597G Lecture 3: Statistical Mechanics II

    14 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    Basic physics: statistical mechanics, Algorithms: Integrating the equations of motion.

    http://nanohub.org/resources/5775

  8. MSE 597G An Introduction to Molecular Dynamics

    13 Nov 2008 | Courses | Contributor(s): Alejandro Strachan

    The goal of this short course is to provide an introduction to the theory and algorithms behind MD simulations, describe some of the most exciting recent developments in the field and exemplify...

    http://nanohub.org/resources/5838

  9. Running MD on the nanoHUB: The nano-MATERIALS Simulation Toolkit

    13 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    A quick demostration of the nanoHUB tool: nano-Materials Simulation Toolkit.

    http://nanohub.org/resources/5843

  10. MSE 597G Lecture 5: Interatomic potentials II

    13 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    Embedded atom model for metals, Three body terms for semiconductors: Stillinger-Weber, Electrostatics and Covalent interactions.

    http://nanohub.org/resources/5777

  11. MSE 597G: An Introduction to Molecular Dynamics

    13 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    http://nanohub.org/resources/5760

  12. MSE 597G Lecture 6: Interatomic potentials III

    12 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    Reactive force fields, Parameterization of interatomic potentials

    http://nanohub.org/resources/5778

  13. MSE 597G Lecture 7: Advanced Techniques for Molecular Dynamics Simulations

    12 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    Thermostats and barostats, Linear methods for energy and force calculations, Coarse graining or mesodynamics, Validation and Verification.

    http://nanohub.org/resources/5779

  14. MSE 597G Lecture 2: Statistical Mechanics I

    11 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    Basic physics: statistical mechanics.

    http://nanohub.org/resources/5765

  15. MSE 597G Lecture 1: Classical Mechanics

    11 Nov 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    Basic physics: classical mechanics

    http://nanohub.org/resources/5507

  16. Ionic Selectivity in Channels: complex biology created by the balance of simple physics

    05 Jun 2008 | Online Presentations | Contributor(s): Bob Eisenberg

    An important class of biological molecules—proteins called ionic channels—conduct ions (like Na+ , K+ , Ca2+ , and Cl− ) through a narrow tunnel of fixed charge (‘doping’). Ionic...

    http://nanohub.org/resources/4726

  17. BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation

    04 Jun 2008 | Online Presentations | Contributor(s): Jayathi Murthy

    This presentation is part of a collection of presentations describing the projects, people, and capabilities enhanced by research performed in the Birck Center, and a look at plans for the...

    http://nanohub.org/resources/4717

  18. MD Simulation

    31 Mar 2008 | Tools | Contributor(s): Sanket S Mahajan, Ganesh Subbarayan, Xufeng Wang

    Code to perform Molecular Dynamics (MD) Simulations

    http://nanohub.org/resources/mdsim

  19. Computational Nanoscience, Homework Assignment 3: Molecular Dynamics Simulation of Carbon Nanotubes

    15 Feb 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

    The purpose of this assignment is to perform molecular dynamics simulations to calculate various properties of carbon nanotubes using LAMMPS and Tersoff potentials. This assignment is to be...

    http://nanohub.org/resources/4054

  20. Computational Nanoscience, Homework Assignment 2: Molecular Dynamics Simulation of a Lennard-Jones Liquid

    15 Feb 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman

    The purpose of this assignment is to perform a full molecular dynamics simulation based on the Verlet algorithm to calculate various properties of a simple liquid, modeled as an ensemble of...

    http://nanohub.org/resources/4052