Short Course on Molecular Dynamics Simulation
13 Oct 2009 | Courses | Contributor(s): Ashlie Martini
This set of ten presentations accompanied a graduate level course on Molecular Dynamics simulation. The specific objective of the course (and the presentations) is to provide: 1. Awareness of the opportunities and limitations of Molecular Dynamics as a tool for scientific and engineering...
Lecture 9: Dynamic Properties
05 Jan 2010 | Presentation Materials | Contributor(s): Ashlie Martini
Topics:Time correlation functionsEinstein relationsGreen-Kubo relations
Lecture 2: Potential Energy Functions
Topics:Pair potentialsCoulomb interactionsEmbedded atom modelIntra-molecular interactions (bond, angle, torsion)
Lecture 3: Integration Algorithms
Topics:General guidelinesVerlet algorithmPredictor-corrector methods
Lecture 1: Basic Concepts
Topics:What is MDNewton’s lawBasic concepts and terminology
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