Search result: Catalogue data in Autumn Semester 2020
Computational Science and Engineering Bachelor  | ||||||
 For All Programme Regulations | ||||||
| Fields of Specialization | ||||||
| Chemistry | ||||||
| Number | Title | Type | ECTS | Hours | Lecturers | |
|---|---|---|---|---|---|---|
| 529-0004-01L | Classical Simulation of (Bio)Molecular Systems | W | 6 credits | 4G | P. H. Hünenberger, S. Riniker | |
| Abstract | Molecular models, classical force fields, configuration sampling, molecular dynamics simulation, boundary conditions, electrostatic interactions, analysis of trajectories, free-energy calculations, structure refinement, applications in chemistry and biology. Exercises: hands-on computer exercises for learning progressively how to perform an analyze classical simulations (using the package GROMOS). | |||||
| Learning objective | Introduction to classical (atomistic) computer simulation of (bio)molecular systems, development of skills to carry out and interpret these simulations. | |||||
| Content | Molecular models, classical force fields, configuration sampling, molecular dynamics simulation, boundary conditions, electrostatic interactions, analysis of trajectories, free-energy calculations, structure refinement, applications in chemistry and biology. Exercises: hands-on computer exercises for learning progressively how to perform an analyze classical simulations (using the package GROMOS). | |||||
| Lecture notes | Script booklet (copies of powerpoint slides) distributed at the first or second lecture. | |||||
| Literature | See: www.csms.ethz.ch/education/CSBMS | |||||
| Prerequisites / Notice | Since the exercises on the computer do convey and test essentially different skills than those being conveyed during the lectures and tested at the oral exam, the results of the exercises are taken into account when evaluating the results of the exam (learning component, possible bonus of up to 0.25 points on the exam mark). For more information about the lecture: www.csms.ethz.ch/education/CSBMS | |||||
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