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Theorie der chemischen Dynamik:
Molekulardynamik

Information about the summer term 2020

The lecture will take place as an online course via Zoom. All details will be sent to you via email. If you have registered for the lecture and have not gotten an email until the 20.04.2020, please contact us.

Sommersemester 2020

Lecture: Tuesday 12:00-14:00h (c. t.) via LMU Zoom.
Credit points: 3.

This seminar is intended for students (incl. PhD students) who want to apply theoretical and computational methods for chemical reaction dynamics in their scientific work. Successfully passed quantum chemistry I exams (TC3 or similar qualifications) are required.

Uracil in water

Table of contents

  • Parameterization of force fields
  • Classical molecular dynamics: Algorithms, starting conditions, boundary conditions, correlation functions, ...
  • Description of the molecular surrounding: QM/MM
  • On-the-fly dynamics
  • Combined Marcus-Smoluchowski model for the microscopic description of electron transfer
Hands-on Sessions:
  • MM calculations with standard program packages
  • Introduction to MatLab
  • Practical implementation of the classical dynamics of a Lennard-Jones-Fluid
Recommended Textbooks:
  • D. Frenkel, B. Smit, Understanding Molecular Simulation - From Algorithms to Applications, Academic Press (2002), ISBN 0-12-267351-4.
  • A. R. Leach, Molecular Modelling - Principles and Applications, Prentice Hall (2001), ISBN 0-582-38210-6.
  • M. Griebel, S. Knapek, G. Zumbusch, A. Caglar, Numerische Simulationen in der Moleküldynamik, Springer (2004), ISBN 3-540-41856-3.
  • T. Schlick, Molecular Modeling and Simulation - An Interdisciplinary Guide, Academic Press (2002), ISBN 0-387-95404-X.

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