19244601
Lecture
SoSe 21: Methods of Molecular Simulations
Felix Höfling
Additional information / Pre-requisites
Exercises will be computer based
Comments
This course teaches molecular simulation algorithms and techniques, in particular:
- Molecular dynamics algorithm and integrators
- Monte Carlo sampling
- Thermostats and barostats
- Electrostatic treatment
- Implicit vs. explicit solvent methods
Suggested reading
It is recommended to get access to or a hard copy of at least one of the following books:
- Allen & Tildesley: Computer simulation of liquids, 2nd ed. (Oxford Univ. Press, 2017)
- Frenkel & Smit: Understanding molecular simulation, 2nd ed. (Acad. Press, London, 2002)
- Tuckerman: Statistical Mechanics: Theory and Molecular Simulation (Oxford Univ. Press, 2010)
- Rapaport: The art of molecular dynamics simulations, 2nd ed. (Cambridge Univ. Press, 2004)
13 Class schedule
Regular appointments
Mon, 2021-04-12 16:00 - 18:00
Methods of Molecular Simulations
Mon, 2021-04-19 16:00 - 18:00
Methods of Molecular Simulations
Mon, 2021-04-26 16:00 - 18:00
Methods of Molecular Simulations
Mon, 2021-05-03 16:00 - 18:00
Methods of Molecular Simulations
Mon, 2021-05-10 16:00 - 18:00
Methods of Molecular Simulations
Mon, 2021-05-17 16:00 - 18:00
Methods of Molecular Simulations
Mon, 2021-05-31 16:00 - 18:00
Methods of Molecular Simulations
Mon, 2021-06-07 16:00 - 18:00
Methods of Molecular Simulations
Mon, 2021-06-14 16:00 - 18:00
Methods of Molecular Simulations
Mon, 2021-06-21 16:00 - 18:00
Methods of Molecular Simulations
Mon, 2021-06-28 16:00 - 18:00
Methods of Molecular Simulations
Mon, 2021-07-05 16:00 - 18:00
Methods of Molecular Simulations
Mon, 2021-07-12 16:00 - 18:00
Methods of Molecular Simulations