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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.

  1. Introduction pdf ppt
  2. Physical quantities, hard-sphere MD pdf ppt
  3. Common elements of a molecular simulation pdf ppt
  4. Statistical mechanics pdf ppt
  5. Monte Carlo integration and importance sampling pdf ppt
  6. Markov processes pdf ppt
  7. Monte Carlo simulation pdf ppt
  8. Simple biasing methods pdf ppt
  9. Molecular dynamics simulation pdf ppt
  10. Dynamical properties pdf ppt
  11. Molecular dynamics in other ensembles pdf ppt
  12. Molecular models pdf ppt
  13. Long-range forces and Ewald sums pdf ppt
  14. Dielectrics and reaction field method pdf ppt
  15. Beyond atoms: Simulating molecules pdf ppt
  16. Free-energy calculations: Basics pdf ppt
  17. Free-energy calculations: Distribution functions, precision, and accuracy pdf ppt
  18. Phase equilibria pdf ppt
  19. Histogram reweighting methods pdf ppt
  20. Chain-molecule sampling techniques pdf ppt
  21. Symmetric MD integrators pdf ppt
  22. Non-equilibrium molecular dynamics pdf ppt
  23. Efficiencies and parallel methods pdf ppt

Archive of lectures 1-8

Archive of lectures 9-15

Archive of lectures 16-23

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.

  1. Physical quantities in molecular simulations pdf
  2. Error analysis pdf
  3. Statistical mechanics pdf
  4. Basic molecular dynamics pdf
  5. Hard-sphere molecular dynamics pdf
  6. Markov processes pdf
  7. Monte Carlo simulation pdf
  8. Simple biasing methods pdf
  9. 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.