19780
Vorlesung
SoSe 14: Methods of molecular simulations
Petra Imhof, Nuria Plattner, Frank Noé, Christoph Wehmeyer
Hinweise für Studierende
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Kommentar
This lecture teaches classical (non-quantum-mechanical) modeling and computer simulation of macromolecules.
In more detail, it covers:
In more detail, it covers:
- Empirical energy function
- Exploring the energy function: minimization, finding saddle points, vibrational analysis
- Algorithms and data structures: periodic boundary conditions, cutoff, efficient neighbor search
- Long-ranged interactions: coulomb sum, convergence, Poisson equation, Ewald summation, Particle-Mesh methods
- Solvation methods: Explicit and implicit solvation
- Dynamics: Integrators, discretization errors
12 Termine
Regelmäßige Termine der Lehrveranstaltung
Do, 17.04.2014 12:00 - 14:00
Do, 24.04.2014 12:00 - 14:00
Do, 08.05.2014 12:00 - 14:00
Do, 15.05.2014 12:00 - 14:00
Do, 22.05.2014 12:00 - 14:00
Do, 05.06.2014 12:00 - 14:00
Do, 12.06.2014 12:00 - 14:00
Do, 19.06.2014 12:00 - 14:00
Do, 26.06.2014 12:00 - 14:00
Do, 03.07.2014 12:00 - 14:00
Do, 10.07.2014 12:00 - 14:00
Do, 17.07.2014 12:00 - 14:00