Presentation Materials (1-10 of 10)

1. Lecture 10: Non Equilibrium MD

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

   Topics:Calculating transport coefficientShear flowPerturbation methods

2. Lecture 9: Dynamic Properties

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

   Topics:Time correlation functionsEinstein relationsGreen-Kubo relations

3. Lecture 8: Static Properties

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

   Topics:Thermodynamic propertiesEntropic propertiesStatic structure

4. Lecture 7: Initialization and Equilibrium

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

   Topics:Initial positionsInitial velocitiesEvaluating equilibrium

5. Lecture 6: Neighbor Lists

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

   Topics:Saving simulation timeVerlet listsCell lists

6. Lecture 5: Boundary Conditions

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

   Topics:Fixed boundariesPeriodic boundary conditionsMinimum image distance

7. Lecture 4: Temperature Control

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

   Topics:Velocity scalingHeat bath/reservoirStochastic methods

8. Lecture 3: Integration Algorithms

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

   Topics:General guidelinesVerlet algorithmPredictor-corrector methods

9. Lecture 2: Potential Energy Functions

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

   Topics:Pair potentialsCoulomb interactionsEmbedded atom modelIntra-molecular interactions (bond, angle, torsion)

10. Lecture 1: Basic Concepts

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

    Topics:What is MDNewton’s lawBasic concepts and terminology