Professor Ray Fort Jr.
252 Aubert Hall
| Course Materials | ||
|---|---|---|
| Syllabus | Exercises | Example Project Reports |
| Questions and Answers | Introduction | Software and Documentation |
| Tips and Tricks | Simple Huckel Calculator | Remote Access to Workstations |
| Molecular Mechanics | ||
|---|---|---|
| Methodology | Projects | Models |
| Semi-Empirical MO Calculations | ||
|---|---|---|
| Methodology | Projects | References |
| Jimmy Stewart's MOPAC Semiempirical Program (Free academic license) |
||
| Tricks for Working with SPARTAN | Spartan Keywords | |
| Ab Initio Calculations | ||
|---|---|---|
| Basis Sets | Projects | Reaction Energetics |
| Gaussian | References | |
| PNL Database of Basis Sets |
An Annotated Gaussian Output File | Frequency Scaling Factors |
| Range of Applicability | Elements | Relative Performance of Models | ||
|---|---|---|---|---|
| Biomodeling | ||
|---|---|---|
| Docking | Molecular Dynamics | Homology Modeling |
| Official Tutorial: AutoDock (pdf) | Tutorial: NAMD | Tutorial: SwissModel/Modeller |
| Projects | Projects | Projects |
| Local AutoDock tutorial (pdf) | ||
| General Information | |
|---|---|
| UNIX Commands | Computer Terms |