Molecular Modeling with Schrödinger-Suite Workshop

Date: Tuesday, December 5 - Thursday, December 7, 2017
Location: LRZ Building, Garching/Munich, Boltzmannstr. 1
The LRZ Staff together with Schrödinger software experts will conduct a "Molecular Modelling and the Schrödinger software suite" workshop 2017 at the LRZ from Dec. 5 to Dec.7. The workshop will cover fundamental principles and concepts of molecular modeling with an emphasis on molecular dynamics. We will introduce the software packages VMD, NAMD and CPMD and how to use them on HPC systems and the Remote Visualisation Server of the LRZ. The workshop addresses people with a basic understanding of molecular simulations. (e.g. nano-scientists, biologists, physicists or researchers from life-science). The third day is devoted to the Schrödinger software suite, providing a diverse set of tools for modeling and computing the structure and properties of chemical systems, antibodies and proteins. It includes applications for e.g. quantum mechanics, homology modeling, and docking. The integrated high-performance graphical interface 'Maestro' is used for preparing, running, and analyzing the computational results of the various applications.
For more details see:

Draft Agenda:

Tuesday 05thLRZ Staff : Dr. Momme Allalen and Dr. habil Gerald Mathias

10:00 - 12:00             Introduction to MD and QM/MM methods 
12:00 - 13:00             Lunch Break
13:00 - 17:00             Hands-on Session Interactive Molecular Modelling (IMD) with VMD

Wednesday 06th:  LRZ Staff : Dr. Momme Allalen and Dr. habil Gerald Mathias

10:00 - 12:00             VMD, NAMD, and PyMOL Software Packages
12:00 - 13:00             Lunch Break
13:00 - 17:00             Hands-on Session NAMD and CPMD

Thursday  07th: Schrodinger: Senior Application Scientist Tatjana Braun 

  • Introduction to Schrödinger and Schrödinger Suites. 
  • Structure-based Drug Design
  • Ligand-based Drug Design 
The workshop will include both lecture and hands-on training.

Contents are subject to modifications.

Gained Skills:  After this workshop, participants ... 
  • ... will have a detailed understanding of the essential MD simulations
  • ... will have gained knowledge about Molecular Visualization 
  • ... will be able to do interactive Molecular Modelling (IMD) with VMD 
  • ...
Language: English
Assitants: Momme Allalen (LRZ), Gerald Mathias (LRZ), Schrodinger Developers (Schrodinger)
Registration: registration will be open soon