| Recommended semester: 7th - 9th semester |
| Scope and form: Lectures and practicals. Students work individually or in groups of 2 or 3 on miniprojects approved by teacher. |
Evaluation: Approval of exercises and reports
Written comments on progression of work and on presentation, verbally and in writing. Graded evaluation.
Reports on miniprojects to be submitted two weeks after course is finished. |
| Examination: 13-scale |
| Prerequisites: Knowledge of Molecular Modelling from previous courses, own work or reading. |
| Preferred prerequisites: 26250, 26260 |
| Participant limitation: Max. 10 |
| Aim: Insight into and personal experience with techniques used in the development of potential energy functions ("force fields") which are employed in the various branches of Molecular Modelling: Molecular Mechanics, Molecular Dynamics, Monte Carlo methods. |
| Contents: Molecular potential energy functions (PEF) and their parameters; optimisation of energy parameters on experimental data from structural and spectroscopic sources and on theoretical data from ab initio computations. Students are trained in the use of the PEF optimisation software Consistent Force Field (CFF) which is developed here. Other modelling and particularly quantum chemical software which is available here will also be used according to needs and interests. |
Remarks: Course material: Manuals produced by Department. Textbooks recommended by teacher.
Place of work: Workstations in Institute or Chemistry Databar. |
| Contact: Kjeld Rasmussen, building 206, (+45) 4525 2402, kjr@kemi.dtu.dk |
| Department: 026 Department of Chemistry |
| Course URL: http://struktur.kemi.dtu.dk/cff/Kursus_26280.html |
| Keywords: Molecular Modelling, Potential Energy Function, Optimisation, Conformational Analysis |
Signup: Hos lfreren/At the teacher, Kjeld Rasmussen
Tel: 45 25 24 02
Email: kjr@kemi.dtu.dk |
| Updated: 21-05-2001 |
