529-0004-00L  Computer Simulation in Chemistry, Biology and Physics

SemesterAutumn Semester 2016
LecturersP. H. Hünenberger
Periodicityyearly recurring course
Language of instructionEnglish


AbstractMolecular 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: www.csms.ethz.ch/education/CSCBP
ObjectiveIntroduction to computer simulation of (bio)molecular systems, development of skills to carry out and interpret computer simulations of biomolecular systems.
ContentMolecular 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 notesAvailable (copies of powerpoint slides distributed before each lecture)
LiteratureSee: www.csms.ethz.ch/education/CSCBP
Prerequisites / NoticeSince 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: www.csms.ethz.ch/education/CSCBP