Lectures in Molecular Simulation

Clicking on any of the buttons below will launch a self-paced lecture presentation on the indicated topic. Each topic comprises approximately two hours of lecture material. The modules assume prior knowledge of statistical mechanics at an undergraduate level and programming ability in C.

The modules are largely self-contained except that some material common to both Monte Carlo and molecular dynamics, such as the calculation of pair interactions and periodic boundary conditions, is described in greater detail in the Monte Carlo sections. Taken together, modules 1-6 and 7-12 represent introductory courses in Monte Carlo and molecular dynamics, respectively.

 

Monte Carlo

Molecular Dynamics

 

1.	Introduction to Monte Carlo	7.	Introduction to Molecular Dynamics
2.	Monte Carlo Simulation I	8.	Initialisation and MD Basics
3.	Monte Carlo Simulation II	9.	Forces, Constraints and MD Ensembles
4.	Ensembles and Monte Carlo Simulation	10	Quantities in Molecular Dynamics
5.	Intermolecular Potentials	11.	Introduction to Molecules
6.	Algorithms for Phase Coexistence	12.	Introduction to NEMD

 

Prof R J Sadus (Monte Carlo) or A/Prof B D Todd (Molecular Dynamics)