Molecular Dynamics: Direct Simulation of Atomic Motion

• The Verlet Algorithm: Stability, Accuracy, Fidelity
• Symplectic Methods: Liouville's Theorem, Effective Energies, and Conserved Quantities
• Temperature and Kinetic Energy
• Freezing, Boiling, and Phase Separation.

• Assignment 1 (written on board: sorry).
• Assignment Code
• Assignment Executable
• Solution Code
• Solution Executable
• Python Code
• Python Assignment 1
• Python Assignment 2
• Performance Tuning

This software was developed in collaboration with Matthew Kuntz. It remains in draft form. You are welcome to try it out, or use it in educational settings: we retain copyright and will continue modifying the code without notice.

The Course

James P. Sethna, sethna@lassp.cornell.edu.

Statistical Mechanics: Entropy, Order Parameters, and Complexity, now available at Oxford University Press (USA, Europe).