| Course Materials | ||
|---|---|---|
| Syllabus | Exercises | Example Project Reports |
| Questions and Answers | Introduction | Software and Documentation |
| Tips and Tricks | ||
| Molecular Mechanics | ||
|---|---|---|
| Methodology | Projects | Models |
| Basics for MO Theory | ||
|---|---|---|
| Quantum Mechanics | Density Functional Theory | LCAO Methods |
| Electron Correlation | Symmetry | Solvation |
| Locating Transition States | Energy Comparisons | |
| Semi-Empirical MO Calculations | ||
|---|---|---|
| Methodology | Projects | References |
| Tricks for Working with SPARTAN | Spartan Keywords | |
| Ab Initio Calculations | ||
|---|---|---|
| Basis Sets | Projects | Reaction Energetics |
| Gaussian | Gamess | References |
| PNL Database of Basis Sets |
Stuttgart ECP Database (in German) |
Frequency Scaling Factors |
| Range of Applicability | Elements | Relative Performance of Models | ||
|---|---|---|---|---|
| Biomodeling | ||
|---|---|---|
| Docking | Molecular Dynamics | Homology Modeling |
| Tutorial: AutoDock (pdf) | Tutorial: NAMD | Tutorial: SwissModel/Modeller |
| Projects | Projects | Projects |
| Download files for tutorial (.tar.gz) |
||
| General Information | |
|---|---|
| UNIX Commands | Computer Terms |