19780
Lecture
SoSe 14: Methods of molecular simulations
Petra Imhof, Nuria Plattner, Frank Noé, Christoph Wehmeyer
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Comments
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 Class schedule
Regular appointments
Thu, 2014-04-17 12:00 - 14:00
Thu, 2014-04-24 12:00 - 14:00
Thu, 2014-05-08 12:00 - 14:00
Thu, 2014-05-15 12:00 - 14:00
Thu, 2014-05-22 12:00 - 14:00
Thu, 2014-06-05 12:00 - 14:00
Thu, 2014-06-12 12:00 - 14:00
Thu, 2014-06-19 12:00 - 14:00
Thu, 2014-06-26 12:00 - 14:00
Thu, 2014-07-03 12:00 - 14:00
Thu, 2014-07-10 12:00 - 14:00
Thu, 2014-07-17 12:00 - 14:00