{"id":737,"date":"2012-07-09T18:05:45","date_gmt":"2012-07-09T17:05:45","guid":{"rendered":"http:\/\/espressomd.org\/wordpress\/?page_id=737"},"modified":"2017-10-25T14:20:33","modified_gmt":"2017-10-25T13:20:33","slug":"ess2012","status":"publish","type":"page","link":"https:\/\/espressomd.org\/wordpress\/community-and-support\/espresso-summer-school\/ess2012\/","title":{"rendered":"ESPResSo Summer School 2012"},"content":{"rendered":"

\"\"<\/a>\"\"<\/a>\"\"<\/a>\"\"<\/a><\/p>\n

Simulating Soft Matter with ESPResSo, ESPResSo++ and VOTCA<\/h1>\n

October 8, \u00a02012 to October 12, 2012<\/strong><\/p>\n

Institute for Computational Physics<\/a>, Stuttgart University<\/a>, Germany<\/strong><\/p>\n

[tab name=”Contents”]<\/p>\n

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Participants and Speakers of the ESPResSo Summer School 2012.<\/p><\/div>\n

ESPResSo<\/span><\/a>, ESPResSo++<\/a> and VOTCA<\/a> are open-source program packages that have been designed specifically to study coarse-grained soft matter systems, and they are used by more than 100 institutions worldwide. The packages are developed at the ICP<\/a> at Stuttgart University, Germany and the Max-Planck-Institute for Polymer Research<\/a> in Mainz, Germany.\u00a0All three applications are tools that make it significantly easier for PhD students and researchers in general to get started with their projects.<\/p>\n

Between October 8-12, ICP, the\u00a0SimTech Cluster of Excellence<\/a>\u00a0at Stuttgart \u00a0University and\u00a0CECAM<\/a>\u00a0(Centre Europ\u00e9en de Calcul Atomique et Mol\u00e9culaire) organize the SimTech-CECAM-ESPResSo Summer School 2012. The school provides a detailed and hands-on introduction to the software packages and their uses.<\/p>\n

The school consists of Lectures<\/strong> and Hands-on Sessions<\/strong> in two tracks<\/strong>, both for beginners as well as for experienced users and developers of ESPResSo, ESPResSo++ and VOTCA.\u00a0One track aims to introduce the general ideas and usage of ESPResSo<\/span> and its most common features for the simulation of a broad variety of soft matter systems. The second track is offering a more in-depth look into the code of the software and additional algorithms and possibilities of ESPResSo++, VOTCA and ADResS. It is aimed to attract researchers who are already familiar with the basic ESPResSo<\/span> features and want to build on that or want to extend and optimize the code to better match their simulation setups.\u00a0Furthermore, there will be a Poster Session<\/strong>\u00a0and Lightning Talks<\/strong> where participants have the opportunity to present their projects and ideas with the other participants and the speakers, and a number of Scientific Talks<\/strong> where scientists will present recent research projects that were done with any of the software packages.\u00a0Another aim of this school is to give the developers of the software packages feedback on ongoing research on soft matter, so that design decisions better match the needs of the community.<\/p>\n

[\/tab][tab name=”Program”]<\/p>\n

Monday, October 8th<\/h3>\n\n\n\n\n\n\n\n\n\n
8:30 – 9:00<\/th>\nRegistration<\/td>\n<\/tr>\n
9:00 – 9:30<\/th>\nWelcome<\/strong>
\nOlaf Lenz (ICP Stuttgart, Germany)<\/em><\/td>\n<\/tr>\n
<\/th>\nTrack 1<\/th>\nTrack 2<\/th>\n<\/tr>\n
9:30 – 12:30<\/th>\nIntroduction to Soft Matter Simulations<\/strong>
\nChristian Holm, Olaf Lenz (ICP Stuttgart, Germany)<\/em><\/p>\n
    \n
  • Soft Matter<\/li>\n
  • Molecular Dynamics<\/li>\n
  • Cell lists, Verlet lists, Parallelization, Domain Decomposition<\/li>\n
  • Using VMD<\/li>\n<\/ul>\n<\/td>\n
ESPResSo<\/span> under the hood<\/strong>
\nAxel Arnold , O<\/em>laf Lenz\u00a0<\/em>(ICP Stuttgart, Germany)<\/p>\n
    \n
  • Code structure<\/li>\n
  • Development<\/li>\n
  • Implementation details<\/li>\n<\/ul>\n<\/td>\n<\/tr>\n
12:30 – 14:00<\/th>\nLunch break<\/td>\n<\/tr>\n
14:00 – 17:00<\/th>\nIntroduction to Tcl<\/strong>
\nPedro Sanchez (ICP Stuttgart, Germany)<\/em><\/td>\n		Introduction to Python<\/strong>
\nStefan Kesselheim, Tobias Steinle (ICP Stuttgart, Germany)<\/em><\/td>\n<\/tr>\n
17:00 – 18:00<\/th>\nLightning Talks<\/strong><\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

Tuesday, October 9th<\/h3>\n\n\n\n\n\n\n\n
<\/th>\nTrack 1<\/th>\nTrack 2<\/th>\n<\/tr>\n
9:00 – 12:30<\/th>\nIntroduction to ESPResSo<\/span><\/strong>
\nOlaf Lenz (ICP Stuttgart, Germany)<\/em><\/p>\n
    \n
  • Compiling ESPResSo<\/li>\n
  • Lennard-Jones fluid<\/li>\n
  • Kremer-Grest polymer melt<\/li>\n
  • Features of ESPResSo<\/span><\/li>\n<\/ul>\n<\/td>\n
Introduction to ESPResSo++<\/strong>
\nTorsten St\u00fchn (MPIP Mainz, Germany)<\/em><\/p>\n
    \n
  • Compiling ESPResSo++<\/li>\n
  • Lennard-Jones fluid<\/li>\n
  • Kremer-Grest polymer melt<\/li>\n
  • ESPResSo++ class structure<\/li>\n
  • Implementing new potentials<\/li>\n<\/ul>\n<\/td>\n<\/tr>\n
12:30 – 14:00<\/th>\nLunch break<\/td>\n<\/tr>\n
14:00 – 17:30<\/th>\nRecent and Future Developments of ESPResSo<\/span><\/strong>
\nOlaf Lenz (ICP), Stefan Kesselheim (ICP), Rudolf Weeber (ICP), Peter Kosovan (ICP)<\/em><\/td>\n		ESPResSo++ and AdResS (Adaptive Resolution Scheme)<\/strong>
\nTorsten St\u00fchn (MPIP Mainz, Germany), Christoph Junghans (Los Alamos National Laboratory, USA),\u00a0Sta\u0161 Bevc\u00a0(National Institute of Chemistry,\u00a0Ljubljana, Slovenia)<\/em><\/td>\n<\/tr>\n
17:30 –<\/th>\nPoster Session<\/strong>and BBQ<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

Wednesday, October 10th<\/h3>\n\n\n\n\n\n\n\n
9:00 – 12:30<\/th>\nData Analysis and Visualization<\/strong>
\nGa\u00ebl Varoquaux (INRIA, France)<\/em><\/td>\n<\/tr>\n
12:30 – 14:00<\/th>\nLunch break<\/td>\n<\/tr>\n
<\/th>\nTrack 1<\/th>\nTrack 2<\/th>\n<\/tr>\n
14:00 – 17:30<\/th>\nElectrostatic interactions in ESPResSo<\/span><\/strong>
\nAxel Arnold (ICP Stuttgart, Germany)<\/em><\/p>\n
    \n
  • Ewald, P3M<\/li>\n
  • Simulating charged systems<\/li>\n
  • Partial periodicity: MMM*D, ELC<\/li>\n
  • Maggswell Equation Molecular Dynamics<\/li>\n<\/ul>\n<\/td>\n
Systematic Coarse-Graining with VOTCA<\/strong>
\nVictor R\u00fchle (Cambridge, UK), Christoph Junghans (Los Alamos National Laboratory, USA)<\/em><\/td>\n<\/tr>\n
17:30 –<\/th>\nConference Dinner<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

Thursday, October 11th<\/h3>\n\n\n\n\n\n\n
<\/th>\nTrack 1<\/th>\nTrack 2<\/th>\n<\/tr>\n
9:00 – 12:30<\/th>\nHydrodynamics in ESPResSo<\/span><\/strong>
\nUlf Schiller (FZ J\u00fclich, Germany), Jens Smiatek (ICP Stuttgart, Germany)<\/em><\/p>\n
    \n
  • Lattice-Boltzmann (LB)<\/li>\n
  • Dissipative Particle Dynamics (DPD)<\/li>\n<\/ul>\n<\/td>\n
Systematic Coarse-Graining with VOTCA 2<\/strong>
\nVictor R\u00fchle (Cambridge, UK), Christoph Junghans (Los Alamos National Laboratory, USA)<\/em><\/td>\n<\/tr>\n
12:30 – 14:00<\/th>\nLunch break<\/td>\n<\/tr>\n
14:00 – 17:30<\/th>\nSimulating Membranes in ESPResSo<\/span><\/strong>
\nMingyang Hu, Patrick Diggins (Carnegie-Mellon University, USA)<\/em><\/td>\n		Rare event sampling with FRESHS<\/strong>
\nKai Kratzer (ICP Stuttgart, Germany)<\/em><\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

Friday, October 12th (Scientific Talks)<\/h3>\n\n\n\n\n\n\n\n\n
9:00 – 9:45<\/th>\nMagnetic Soft Matter: A Simulational Approach
\nChristian Holm (ICP, Germany)<\/em><\/td>\n<\/tr>\n
9:45 – 10:30<\/th>\nDetermining the Gaussian curvature modulus of lipid membranes in simulations:
\nA comparative study via global shape transformations and local stress distributions
\nMingyang Hu (Carnegie-Mellon University, USA)<\/em><\/td>\n<\/tr>\n
10:30 – 11:00<\/th>\nCoffee Break<\/td>\n<\/tr>\n
11:00 – 11:45<\/th>\nAgglomeration of nano- and micron-sized particles
\nAndreas Kronenburg (Institut f\u00fcr Technische Verbrennung, Universit\u00e4t Stuttgart, Germany)<\/em><\/td>\n<\/tr>\n
11:45 – 12:30<\/th>\nTracer diffusion in polymers and gels
\nPeter Kosovan (ICP, Germany)<\/em><\/td>\n<\/tr>\n
12:30 – 13:00<\/th>\nWrap-up<\/strong>
\nOlaf Lenz, Axel Arnold, Christian Holm (ICP, Germany)<\/em><\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

[\/tab][tab name=”Useful links”]<\/p>\n