Simulating Soft Matter with ESPResSo
- Hans-Jörg Limbach (Nestlé Research, Lausanne, Switzerland)
- Christian Holm (Institute for Computational Physics, University of Stuttgart, Germany)
- Olaf Lenz (Institute for Computational Physics, University of Stuttgart, Germany)
- Axel Arnold (Institute for Computational Physics, University of Stuttgart, Germany)
Soft Matter systems enjoy an increasing popularity in natural sciences, since they border important areas such as statistical physics, biophysical systems, chemistry, material sciences, and even food sciences.
Examples for such systems are liquid crystals, colloidal dispersions, polymers, DNA, membranes, polymer batteries, fuel cells, and milk foam, to name just a few. Soft matter science is clearly a crossdisciplinary interesting field, and as such the target audience this tutorial adresses is rather broad. However, since Soft Matter systems tend to be also very complex systems (Soft matter is also known as complex fluids) a common approach to gain knowledge about the system is via coarse grained simulations.
ESPResSo is a program package that has been designed particularly to study soft matter systems. Despite being a relatively new tool, it has already experienced a significant spread with over 150 users in more than 100 institutions. It is a very flexible program, allowing the user to define his study system rather easy. This is in contrast to, i.e., biomolecular simulation packages such as GROMACS, which have been designed to study biomolecules in aqueous suroundings very efficiently, but are less flexible if new algorithms or even model systems have to be added.
ESPResSo, although being primarily a MD program, can connect rather easily via its interface to different analytical and simulational tools. It also offers a broad range of analytical tools itself, which allow for efficient on-the-fly analysis of running simulations. Its particular strength lies in the efficient handling of electrostatic and dipolar interactions in various geometries, and the incorporation of mesoscopic hydrodynamic methods such as dissipative particle dynamics (DPD) and the Lattice Boltzmann method. Its aim is also that new algorithms, such as the newly developped AdRes (Adaptive Resolution Scheme), can be incorportated into the parallel program with moderate effort.
Another aim of this workshop is to give the developers of ESPResSo feedback on ongoing research, in particular using ESPResSo. Therefore, participants are encouraged to present posters with their own research projects. This should enable the participants to build up contacts and collaborations during the tutorial.
Registration deadline: please register before September, 5.
Location: The tutorial will take place at the Institute for Computational physics (ICP) of the University of Stuttgart, which is located on the University campus in Vaihingen.
Accomodation: we have reserved a number of rooms in the international students' hotel, which are between 25.50 (no shower in the room) and 39 (with shower) Euro/night including breakfast. A double room is 53 Euro/night. In case you are interested, please contact the organizers to book a room for you. The international students' hotel is located in the city center, about 10 min from the ICP by public transport.
Contact: please contact us via firstname.lastname@example.org
H. J. Limbach and A. Arnold and B. A. Mann and C. Holm.
"ESPResSo - An Extensible Simulation Package for Research on Soft Matter Systems".
Comp. Phys. Comm. 174(9)(704-727), 2006.
A. Arnold and B. A. Mann and C. Holm.
"Simulating Charged Systems with ESPResSo".
In Computer Simulations in Condensed Matter: from Materials to Chemical Biology, volume 703 of Lecture Notes in Physics, pages 193-222. Editors: M. Ferrario and G. Ciccotti and K. Binder, Springer, Berlin, Germany, 2006.