529-0004-00L Computer Simulation in Chemistry, Biology and Physics
Semester | Autumn Semester 2016 |
Lecturers | P. H. Hünenberger |
Periodicity | yearly recurring course |
Language of instruction | English |
Abstract | Molecular models, Force fields, Boundary conditions, Electrostatic interactions, Molecular dynamics, Analysis of trajectories, Quantum-mechanical simulation, Structure refinement, Application to real systems. Exercises: Analysis of papers on computer simulation, Molecular simulation in practice, Validation of molecular dynamics simulation. For more information: Link |
Objective | Introduction to computer simulation of (bio)molecular systems, development of skills to carry out and interpret computer simulations of biomolecular systems. |
Content | Molecular models, Force fields, Spatial boundary conditions, Calculation of Coulomb forces, Molecular dynamics, Analysis of trajectories, Quantum-mechanical simulation, Structure refinement, Application to real systems. Exercises: Analysis of papers on computer simulation, Molecular simulation in practice, Validation of molecular dynamics simulation. |
Lecture notes | Available (copies of powerpoint slides distributed before each lecture) |
Literature | See: Link |
Prerequisites / Notice | Since the exercises on the computer do convey and test essentially different skills as 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. For more information about the lecture: Link |