| Course Title | Code | Semester | L+U Hour | Credits | ECTS |
|---|---|---|---|---|---|
| - | FIZ 536 | 3 + 0 | 3.0 | 8.0 |
| Prerequisites | None |
| Language of Instruction | Turkish |
| Course Level | Graduate |
| Course Type | |
| Mode of delivery | Lecturing |
| Course Coordinator |
Assoc. Prof. Dr. Songül TARAN |
| Instructors |
Songül TARAN |
| Assistants | |
| Goals | Understanding calculation methods in molecular modelling and the basic concepts of theoretical applications |
| Course Content | Basic concepts in molecular modeling, Semi-experimental methods, Potential energy functions, Geometry optimization, Optimization algorithms, Monte Carlo simulation methods, Microcanonical ensemble Monte Carlo methods, Canonical ensemble Monte Carlo simulation methods, Isothermal and isobaric Monte Carlo simulation methods, Molecular dynamics simulation methods, Microcanonical molecular dynamics simulations, Canonical molecular dynamics simulations,Isothermal and isobaric molecular dynamics simulation methods |
| Learning Outcomes |
- Students will be able to have kowledge about the calculation of physical quantities by using the techniques commonly used in molecular modeling. |
| Week | Topics | Learning Methods |
|---|---|---|
| 1. Week | Basic concepts in molecular modeling | Verbal Expression |
| 2. Week | Semi-experimental methods | Verbal Expression |
| 3. Week | Potential energy functions | Verbal Expression |
| 4. Week | Geometry optimization | Verbal Expression |
| 5. Week | Optimization algorithms | Verbal Expression |
| 6. Week | Monte Carlo simulation methods | Verbal Expression |
| 7. Week | Microcanonical ensemble Monte Carlo methods | Verbal Expression |
| 8. Week | Mid Term Exam | |
| 9. Week | Canonical ensemble Monte Carlo simulation methods | Verbal Expression |
| 10. Week | Isothermal and isobaric Monte Carlo simulation methods | Verbal Expression |
| 11. Week | Molecular dynamics simulation methods | Verbal Expression |
| 12. Week | Microcanonical molecular dynamics simulations | Verbal Expression |
| 13. Week | Canonical molecular dynamics simulations | Verbal Expression |
| 14. Week | Isothermal and isobaric molecular dynamics simulation methods | Verbal Expression |
| • R. Leach, Molecular Modelling: Principles and Applications |
| D.Frankel and B.Smit, Understanding Molecular Simulation |
| Program Requirements | Contribution Level | DK1 | Measurement Method |
|---|---|---|---|
| PY1 | 5 | 5 | 40,60 |
| PY2 | 4 | 4 | 40,60 |
| PY3 | 5 | 5 | 40,60 |
| PY4 | 5 | 5 | 40,60 |
| PY5 | 4 | 4 | 40,60 |
| PY6 | 4 | 4 | 40,60 |
| PY7 | 4 | 4 | 40,60 |
| PY8 | 4 | 4 | 40,60 |
| PY9 | 5 | 5 | 40,60 |
| PY10 | 4 | 4 | 40,60 |
| 0 | 1 | 2 | 3 | 4 | 5 | |
|---|---|---|---|---|---|---|
| Course's Level of contribution | None | Very Low | Low | Fair | High | Very High |
| Method of assessment/evaluation | Written exam | Oral Exams | Assignment/Project | Laboratory work | Presentation/Seminar |
| Event | Quantity | Duration (Hour) | Total Workload (Hour) |
|---|---|---|---|
| Course Hours | 14 | 3 | 42 |
| Preparation, After Class Study | 14 | 3 | 42 |
| Research | 14 | 3 | 42 |
| Verbal Expression | 14 | 1 | 14 |
| Visual Presentation | 14 | 1 | 14 |
| Midterm 1 | 1 | 2 | 2 |
| Homework 1 | 1 | 4 | 4 |
| Final | 1 | 2 | 2 |
| Classroom Activities | 14 | 3 | 42 |
| Total Workload | 204 | ||
| ECTS Credit of the Course | 8.0 | ||
