Half-day workshops 2021


Introduction to QM/MM Simulations

October 5th, 2021

Lectures given by Tomáš Kubař (Karlsruhe Institute of Technology) and Ulrich Kleinekathöfer (Jacobs University Bremen)

This half-day workshop will give an introduction to the hybrid QM/MM (quantum mechanics/molecular mechanics) approach that is a molecular simulation method that combines the strengths of ab initio QM calculations (accuracy) and MM (speed) approaches. It is often used to study chemical processes in solution and in proteins. First an overview of the approach is given, followed by some examples of its application.

Time: 10:00 - 13:00

Location:online Half-Day workshop via zoom


Molecular Dynamics Simulations

July 27th, 2021

Lectures given by Susan Köppen and Tim Stauch

The half-day workshop will deal with the representation of molecular dynamics in atomistic systems. 

In the first block of the half-day workshop we will give a general introduction to the algorithms of molecular dynamics and thermodynamic ensemble. In the second block, we will address the challenges in the implementation of MD through methods with different levels of accuracy.  Here we will give an overview of MD applications for Ehrenfest, Car-Parrinello, Born-Oppenheimer and classical MD.

Time:09:00 - 13:00

Location:online Half-Day workshop via zoom