Short Course on Molecular Dynamics Simulation

By Ashlie Martini

University of California, Merced

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Abstract

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 research
2. Understanding of the compromise between model complexity/realism and computational expense
3. Background that enables interpretation of Molecular Dynamics-based studies reported in the literature

Cite this work

Researchers should cite this work as follows:

  • Ashlie Martini (2009), "Short Course on Molecular Dynamics Simulation," https://nanohub.org/resources/7570.

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Lecture Number/Topic Online Lecture Video Lecture Notes Supplemental Material Suggested Exercises
Lecture 1: Basic Concepts Martini_L1_Introduction.pdf
Lecture 2: Potential Energy Functions Martini_L2_PotentialEnergyFunctions.pdf
Lecture 3: Integration Algorithms Martini_L3_IntegrationAlgorithms.pdf
Lecture 4: Temperature Control Martini_L4_TemperatureControl.pdf
Lecture 5: Boundary Conditions Martini_L5_BoundaryConditions.pdf
Lecture 6: Neighbor Lists Martini_L6_NeighborList.pdf
Lecture 7: Initialization and Equilibrium Lecture 7: Initialization and Equilibrium
Lecture 8: Static Properties Lecture 8: Static Properties
Lecture 9: Dynamic Properties Martini_L9_DynamicProperties.pdf
Lecture 10: Non Equilibrium MD Martini_L10_NonequilibruimMD.pdf