Material that we have developed to teach theory, methods, and practices of molecular simulation
Lectures (Click to expand)
Powerpoint lectures developed when teaching CE 530 Molecular Simulation, dating from 2000 with very few updates since.
The pdf files are more likely to preserve the format and fonts of the original slides; the Powerpoint files are provided to allow users to edit and update the content. Zip archives collecting all pdf and ppt files are included at the bottom.
- Introduction pdf ppt
- Physical quantities, hard-sphere MD pdf ppt
- Common elements of a molecular simulation pdf ppt
- Statistical mechanics pdf ppt
- Monte Carlo integration and importance sampling pdf ppt
- Markov processes pdf ppt
- Monte Carlo simulation pdf ppt
- Simple biasing methods pdf ppt
- Molecular dynamics simulation pdf ppt
- Dynamical properties pdf ppt
- Molecular dynamics in other ensembles pdf ppt
- Molecular models pdf ppt
- Long-range forces and Ewald sums pdf ppt
- Dielectrics and reaction field method pdf ppt
- Beyond atoms: Simulating molecules pdf ppt
- Free-energy calculations: Basics pdf ppt
- Free-energy calculations: Distribution functions, precision, and accuracy pdf ppt
- Phase equilibria pdf ppt
- Histogram reweighting methods pdf ppt
- Chain-molecule sampling techniques pdf ppt
- Symmetric MD integrators pdf ppt
- Non-equilibrium molecular dynamics pdf ppt
- Efficiencies and parallel methods pdf ppt
Note that lecture numbering used in presentation files does not match the numbering used here.
Text (Click to expand)
Text documents that provide more detailed explanations of some of the concepts presented in the Powerpoint lectures.
- Physical quantities in molecular simulations pdf
- Error analysis pdf
- Statistical mechanics pdf
- Basic molecular dynamics pdf
- Hard-sphere molecular dynamics pdf
- Markov processes pdf
- Monte Carlo simulation pdf
- Simple biasing methods pdf
- Long-range forces pdf
Etomica Java code included in some of these files is not up-to-date with the classes currently making up the framework.