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
-- ----------------------------------------------------------------------- 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@lrz.de Tel: +49 (89) 35831-8816 Fax: +49 (89) 35831-8616 web:http://mallalen.userweb.mwn.de/ -----------------------------------------------------------------------