MSE 597G An Introduction to Molecular Dynamics

By Alejandro Strachan

Purdue University

Lecture Number/Topic Online Lecture Video Lecture Notes Supplemental Material Suggested Exercises
MSE 597G: An Introduction to Molecular Dynamics View Flash View Notes (pdf)
MSE 597G Lecture 1: Classical Mechanics View Flash View Notes (pdf)
MSE 597G Lecture 2: Statistical Mechanics I View Flash View Notes (pdf)
Basic physics: statistical mechanics.

MSE 597G Lecture 3: Statistical Mechanics II View Flash View Notes (pdf)
Basic physics: statistical mechanics, Algorithms: Integrating the equations of motion.

Running MD on the nanoHUB: The nano-MATERIALS Simulation Toolkit View
A quick demostration of the nanoHUB tool: nano-Materials Simulation Toolkit.

MSE 597G Lecture 4: Interatomic potentials I View Flash View Notes (pdf)
Interatomic potentials: pairwise potentials.

MSE 597G Lecture 5: Interatomic potentials II View Flash View Notes (pdf)
Embedded atom model for metals, Three body terms for semiconductors: Stillinger-Weber, Electrostatics and Covalent interactions.

MSE 597G Lecture 6: Interatomic potentials III View Flash View Notes (pdf)
Reactive force fields, Parameterization of interatomic potentials

MSE 597G Lecture 7: Advanced Techniques for Molecular Dynamics Simulations View Flash View Notes (pdf)
Thermostats and barostats, Linear methods for energy and force calculations, Coarse graining or mesodynamics, Validation and Verification.