Molecular Simulation II Summer term 2017

General

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

SWS: 2 + 2

Registration

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

Dates

For dates see course catalogue
Lecture
Computer Lab

Content

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.