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Schools

School on Multiscale Modeling and Use of Espresso++ and VOTCA

October 9, 2014 to October 10, 2014
Location : Schloss Waldthausen, Mainz, Germany

Organisers

  • Tristan Bereau (Max Planck Institute for Polymer Research, Mainz, Germany)
  • Denis Andrienko (Max Planck Institute for Polymer Research, Germany)
  • Torsten Stuehn (Max Planck Institute for Polymer Research, Germany)
  • Raffaello Potestio (University of Trento - Physics Dept., Italy)

Supports

   CECAM

Description

Registration is now closed.

Interested in performing non-standard molecular dynamics simulations, developing coarse-grained models, linking large-scale morphological and electronic properties? The two-day tutorial at the Max Planck Institute for Polymer Research, Mainz will introduce you to advanced computer simulation, coarse-graining, and charge transport techniques. Lectures will be complemented by hands-on practical sessions using ESPResSo++ and VOTCA. You will also get a chance to provide a feedback to developers helping to improve the program design.

During the workshop you will learn Adaptive Resolution Simulations (AdResS) Coarse-graining techniques (Iterative Botlzmann inversion, force matching, inverse Monte Carlo) Charge transport simulations in organic materials.

The school is intended as a satellite event to the workshop "Multiscale simulation methods for soft matter systems" (http://www.cecam.org/workshop-1015.html)

Venue
Schloss Waldthausen, Mainz, Germany. You can reach it by bus 64 from the Mainz train station. It takes ca 20 minutes. The bus stop is "Schloss Waldthausen".

Registration instruction
The tutorial's 200-Euro registration fee can be waived by providing us by email a letter from your advisor stating your participation to the tutorial. This letter will act both as a binding confirmation and will provide you with financial support for food and lodging accomodation (more below) during the workshop. We also ask you to provide us your travel reservations in order to book hotel rooms. The submission deadline for the registration letter is Sept 1st, 2014.

Abstract submission
You will have the opportunity to present your scientific/development work during the poster session on Thursday evening (Oct 9). Please submit your poster abstract on the webpage of the tutorial: http://www.cecam.org/workshop-1076.html


Accomodation

Confirmed participants will obtain full financial support for two hotel nights (Oct 8 and Oct 9), as well as breakfast, lunch, and dinner on Oct 9 and breakfast and lunch on Oct 10. Should you wish to spend extra time in Mainz, additional nights can be booked for 70 Euros per night (those will be booked by us, but not financially covered).

Travel support
In general, travel costs will be fully paid by the participant. Only very limited travel support can be provided by us. To apply for travel support, please send us by email a motivation letter (i.e., written by you) and a recommendation letter from your advisor.

Hands-on tutorials
Please bring a laptop with a Linux operating system (very few on-site machines will be available; notify us if you need a computer). We also ask you to install both ESPResSo++ and VOTCA-CSG (i.e., VOTCA coarse-graining) on your laptop. Installation guidelines can be found on their respective websites:
http://www.espresso-pp.de/
http://code.google.com/p/votca/
Optional: Though not scheduled for the hands-on tutorial sessions, the charge-transport module of the VOTCA package will be presented during one of the talks and can be found at:
http://code.google.com/p/votca-ctp/


--
VOTCA (www.votca.org) is an open-source simulation package which focuses on the development of coarse-graining techniques [1] as well as methods used for simulating charge transport in organic semiconductors [2].

ESPResSo++ (www.espresso-pp.de) is an open-source molecular dynamics package designed to perform simulations of coarse-grained systems with uncommon setups and conditions [3].

References

1. V. Ruehle, C. Junghans, A. Lukyanov, K. Kremer, D. Andrienko "Versatile Object-oriented Toolkit for Coarse-graining Applications" J. Chem. Theory Comput., 2009, 5 (12), pp 3211-3223

2. V. Ruehle, A. Lukyanov, F. May, M. Schrader, T. Vehoff, J. Kirkpatrick, B. Baumeier, D. Andrienko, "Microscopic simulations of charge transport in disordered organic semiconductors", J. Chem. Theory Comput., 2011, 7 (10), pp. 3335-3345

3. J. D. Halverson, T. Brandes, O. Lenz, A. Arnold, S. Bevc, V. Starchenko, K. Kremer, T. Stuehn, D. Reith, "ESPResSo++: A Modern Multiscale Simulation Package for Soft Matter Systems", Computer Physics Communications, 184 (2013), pp. 1129-1149