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Lecture 10: Non Equilibrium MD
Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini
Topics:Calculating transport coefficientShear flowPerturbation methods
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Lecture 9: Dynamic Properties
Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini
Topics:Time correlation functionsEinstein relationsGreen-Kubo relations
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Lecture 8: Static Properties
Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini
Topics:Thermodynamic propertiesEntropic propertiesStatic structure
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Lecture 7: Initialization and Equilibrium
Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini
Topics:Initial positionsInitial velocitiesEvaluating equilibrium
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Lecture 6: Neighbor Lists
Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini
Topics:Saving simulation timeVerlet listsCell lists
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Lecture 5: Boundary Conditions
Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini
Topics:Fixed boundariesPeriodic boundary conditionsMinimum image distance
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Lecture 4: Temperature Control
Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini
Topics:Velocity scalingHeat bath/reservoirStochastic methods
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Lecture 3: Integration Algorithms
Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini
Topics:General guidelinesVerlet algorithmPredictor-corrector methods
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Lecture 2: Potential Energy Functions
Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini
Topics:Pair potentialsCoulomb interactionsEmbedded atom modelIntra-molecular interactions (bond, angle, torsion)
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Lecture 1: Basic Concepts
Presentation Materials | 05 Jan 2010 | Contributor(s):: Ashlie Martini
Topics:What is MDNewton’s lawBasic concepts and terminology