Tags: course lecture

Presentation Materials (1-10 of 10)

  1. Lecture 10: Non Equilibrium MD

    05 Jan 2010 | Presentation Materials | Contributor(s): Ashlie Martini

    Topics: Calculating transport coefficient Shear flow Perturbation methods

    https://nanohub.org/resources/8125

  2. Lecture 9: Dynamic Properties

    05 Jan 2010 | Presentation Materials | Contributor(s): Ashlie Martini

    Topics: Time correlation functions Einstein relations Green-Kubo relations

    https://nanohub.org/resources/8124

  3. Lecture 8: Static Properties

    05 Jan 2010 | Presentation Materials | Contributor(s): Ashlie Martini

    Topics: Thermodynamic properties Entropic properties Static structure

    https://nanohub.org/resources/8123

  4. Lecture 7: Initialization and Equilibrium

    05 Jan 2010 | Presentation Materials | Contributor(s): Ashlie Martini

    Topics: Initial positions Initial velocities Evaluating equilibrium

    https://nanohub.org/resources/8122

  5. Lecture 6: Neighbor Lists

    05 Jan 2010 | Presentation Materials | Contributor(s): Ashlie Martini

    Topics: Saving simulation time Verlet lists Cell lists

    https://nanohub.org/resources/8121

  6. Lecture 5: Boundary Conditions

    05 Jan 2010 | Presentation Materials | Contributor(s): Ashlie Martini

    Topics: Fixed boundaries Periodic boundary conditions Minimum image distance

    https://nanohub.org/resources/8120

  7. Lecture 4: Temperature Control

    05 Jan 2010 | Presentation Materials | Contributor(s): Ashlie Martini

    Topics: Velocity scaling Heat bath/reservoir Stochastic methods

    https://nanohub.org/resources/8119

  8. Lecture 3: Integration Algorithms

    05 Jan 2010 | Presentation Materials | Contributor(s): Ashlie Martini

    Topics: General guidelines Verlet algorithm Predictor-corrector methods

    https://nanohub.org/resources/8118

  9. Lecture 2: Potential Energy Functions

    05 Jan 2010 | Presentation Materials | Contributor(s): Ashlie Martini

    Topics: Pair potentials Coulomb interactions Embedded atom model Intra-molecular interactions (bond, angle, torsion)

    https://nanohub.org/resources/8117

  10. Lecture 1: Basic Concepts

    05 Jan 2010 | Presentation Materials | Contributor(s): Ashlie Martini

    Topics: What is MD Newton’s law Basic concepts and terminology

    https://nanohub.org/resources/7795