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<p>Dear SuperMUC users and project leaders,</p>
<p>There are still places free for the "Molecular Modelling with
Schrödinger software suite" @LRZ from <b>Oct. 17 to Oct. 18. <br>
</b></p>
<p>The LRZ Staff together with Schrödinger software experts will
conduct the "Molecular Modelling with Schrödinger software
suite" workshop 2018 at the LRZ from <b>Oct. 17 to Oct. 18</b>.
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: <a
class="moz-txt-link-freetext"
href="https://www.schrodinger.com/">https://www.schrodinger.com/</a>
.<br>
Advanced visualization tools are also provided e.g: an overview
of the virtual reality tools developed within NOMAD (<a
class="moz-txt-link-freetext" href="https://nomad-coe.eu/">https://nomad-coe.eu/</a>),
LRZ CAVE, HTC Vive and Google Cardboard.</p>
<p><b>Draft Agenda:</b></p>
<p><br>
Wednesday, October 17, 2018, Seminarraum 1, H.E.008<br>
<br>
09:00 - 12:00 Introduction to Schrödinger and
Schrödinger Suites , Maestro GUI - seminar and hands-on workshop<br>
12:00 - 13:00 Lunch Break<br>
13:00 - 15:00 (Schrödinger) Structure-based Drug
Design, Ligand-based Drug Design - hands-on workshop continued<br>
15:00 - 17:00 (LRZ-Staff) HTC Vive and Google
Cardboard</p>
<p>Thersday, October 18, 2018, Seminarraum 1, H.E.008<br>
</p>
<p>10:00 - 12:00 (Schrödinger) Materials Science -
seminar<br>
12:00 - 13:00 Lunch Break<br>
13:00 - 15:00 (Schrödinger) Materials Science -
hands-on workshop<br>
15:00 - 17:00 (LRZ-Staff) VR Tools, CAVE, NOMAD (<a
class="moz-txt-link-freetext" href="https://nomad-coe.eu/">https://nomad-coe.eu/</a>)
and V2C</p>
<p>The workshop will include both lecture and hands-on training. <b>Please
bring your own laptop for the hands-on sessions!</b></p>
<p>See
<a class="moz-txt-link-freetext"
href="https://www.lrz.de/services/compute/courses/2018-10-17-Schrodinger-Workshop/">https://www.lrz.de/services/compute/courses/2018-10-17-Schrodinger-Workshop/</a>
for further details and registration information.</p>
<p><span style="font-size:12.0pt" lang="DE">Kind regards,</span></p>
<p><span style="font-size:12.0pt" lang="DE">Momme Allalen <br>
</span></p>
<pre class="moz-signature" cols="72">--
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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: <a class="moz-txt-link-abbreviated" href="mailto:allalen@lrz.de">allalen@lrz.de</a>
Tel: +49 (89) 35831-8816
Fax: +49 (89) 35831-8616
web:<a class="moz-txt-link-freetext" href="http://mallalen.userweb.mwn.de/">http://mallalen.userweb.mwn.de/</a>
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