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Molecular Simulation II Summer term 2017


Lecturer: Petra Imhof
Computer Lab: Chris Wehmeyer, Petra Imhof
Language: English
Course ID: 20115901 + 20115902

SWS: 2 + 2


FU students must sign up for this class in Campus Management.


For dates see course catalogue
Computer Lab


This course teaches molecular simulation algorithms and techniques, in particular:

  • Optimisation of stationary points on the potential energy surface
  • Normal mode analysis
  • Computation of Minimum energy pathways -Implicit Solvent Methods
  • Electrostatic treatment
  • Molecular dynamics algorithm and integrators
  • Monte Carlo sampling
  • Thermostats and Barostats

Exercises will be computer based.

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