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Lecture 10: Non Equilibrium MD
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05 Jan 2010 | Notes | Contributor(s): Ashlie Martini
Topics: Calculating transport coefficient Shear flow Perturbation methods
Lecture 9: Dynamic Properties
Topics: Time correlation functions Einstein relations Green-Kubo relations
Lecture 8: Static Properties
Topics: Thermodynamic properties Entropic properties Static structure
Lecture 7: Initialization and Equilibrium
Topics: Initial positions Initial velocities Evaluating equilibrium
Lecture 6: Neighbor Lists
Topics: Saving simulation time Verlet lists Cell lists
Lecture 5: Boundary Conditions
Topics: Fixed boundaries Periodic boundary conditions Minimum image distance
Lecture 4: Temperature Control
Topics: Velocity scaling Heat bath/reservoir Stochastic methods
Lecture 3: Integration Algorithms
Topics: General guidelines Verlet algorithm Predictor-corrector methods
Lecture 2: Potential Energy Functions
Topics: Pair potentials Coulomb interactions Embedded atom model Intra-molecular interactions (bond, angle, torsion)
Lecture 1: Basic Concepts
Topics: What is MD Newton’s law Basic concepts and terminology
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