19244601
Lecture
SoSe 22: 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)
12 Class schedule
Regular appointments
Mon, 2022-04-25 10:00 - 12:00
Methods of Molecular Simulations
Mon, 2022-05-02 10:00 - 12:00
Methods of Molecular Simulations
Mon, 2022-05-09 10:00 - 12:00
Methods of Molecular Simulations
Mon, 2022-05-16 10:00 - 12:00
Methods of Molecular Simulations
Mon, 2022-05-23 10:00 - 12:00
Methods of Molecular Simulations
Mon, 2022-05-30 10:00 - 12:00
Methods of Molecular Simulations
Mon, 2022-06-13 10:00 - 12:00
Methods of Molecular Simulations
Mon, 2022-06-20 10:00 - 12:00
Methods of Molecular Simulations
Mon, 2022-06-27 10:00 - 12:00
Methods of Molecular Simulations
Mon, 2022-07-04 10:00 - 12:00
Methods of Molecular Simulations
Mon, 2022-07-11 10:00 - 12:00
Methods of Molecular Simulations
Mon, 2022-07-18 10:00 - 12:00
Methods of Molecular Simulations