Molecular Modeling with Schrödinger-Suite Workshop @ LRZ

[Momme Allalen]

Dear SuperMUC users and project leaders,

There are still places free for the "Molecular Modelling with 
Schrödinger software suite" @LRZ from *Oct. 17 to Oct. 18.
*

The LRZ Staff together with Schrödinger software experts will conduct 
the "Molecular Modelling with Schrödinger software suite" workshop 2018 
at the LRZ from *Oct. 17 to Oct. 18*. The workshop will cover 
fundamental principles and concepts of molecular modeling with an 
emphasis on molecular dynamics. We will introduce several MD software 
packages 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 
Schrödinger-experts will present 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: 
https://www.schrodinger.com/ .
Advanced visualization tools are also provided e.g: an overview of the 
virtual reality tools developed within NOMAD (https://nomad-coe.eu/), 
LRZ CAVE, HTC Vive and Google Cardboard.

*Draft Agenda:*


Wednesday, October 17, 2018, Seminarraum 1, H.E.008

09:00 - 12:00             Introduction to Schrödinger and Schrödinger 
Suites , Maestro GUI - seminar and hands-on workshop
12:00 - 13:00             Lunch Break
13:00 - 15:00             (Schrödinger) Structure-based Drug Design, 
Ligand-based Drug Design - hands-on workshop continued
15:00 - 17:00             (LRZ-Staff)  HTC Vive and Google Cardboard

Thersday, October 18, 2018, Seminarraum 1, H.E.008

10:00 - 12:00             (Schrödinger) Materials Science - seminar
12:00 - 13:00             Lunch Break
13:00 - 15:00              (Schrödinger) Materials Science - hands-on 
workshop
15:00 - 17:00              (LRZ-Staff)  VR Tools, CAVE, NOMAD 
(https://nomad-coe.eu/) and V2C

The workshop will include both lecture and hands-on training. *Please 
bring your own laptop for the hands-on sessions!*

See 
https://www.lrz.de/services/compute/courses/2018-10-17-Schrodinger-Workshop/ 
for further details and registration information.

Kind regards,

Momme Allalen

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Dr. Momme Allalen

Application Support Group
High Performance Systems Division

Leibniz Supercomputing Centre
Bavarian Academy of Sciences and Humanities
Boltzmannstr. 1
85748 Garching bei Muenchen
Germany

Room: E.2.017
E-mail:allalen at lrz.de
Tel: +49 (89) 35831-8816
Fax: +49 (89) 35831-8616
  web:http://mallalen.userweb.mwn.de/
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