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

Literatur

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)

Zusätzliche Informationen

Exercises will be computer based