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/ -----------------------------------------------------------------------