ESPResSo

The logo of ESPResSo has been produced using ESPResSo itself.

ESPResSo is a software package for simulations of soft-matter systems, which is co-developed and used in the working group for most of its research.

ESPResSo is capable of doing classical Molecular dynamics simulations of many types of systems in different statistical ensembles (NVE, NVT, NPT). It contains many advanced simulation algorithms (Lattice-Boltzmann). ESPResSo is controlled via Tcl scripts, which gives it a great flexibility.

Besides doing the regular research on different physical systems, the working group is constantly trying to improve and extend the ESPResSo software.

Download

To download the latest tarball, please visit the MPI-P ESPResSo website. The current GIT repository is located on GNU Savannah.

Development

Some documentation can be found on our old MPI-P homepage. Recently,our project moved to GNU Savannah, where you can find the mailing lists and bug tracker.

Tutorial

There was a CECAM tutorial on simulating soft matter with ESPResSo on October 11-15, 2010, here at the ICP. For more details, see the CECAM webpage. The next ESPResSo tutorial will be held October 10-14, 2011, again here at the ICP.

Coworkers

• Christian Holm: Project coordination
• Axel Arnold: Core development
• Olaf Lenz: Core development and code maintenance
• various coworkers: different contributions

Collaborators

• Max-Planck-Institut für Polymerforschung (MPI-P) in Mainz: ESPResSo has been originally developed in Christian Holm's group at the MPI-P, where it is hosted and where it is also developed.
• Hanjo Limbach (original developer) at Nestlé research, Lausanne, Switzerland

Publications

• H. J. Limbach, A. Arnold, B. A. Mann, C. Holm.
  ESPResSo – An Extensible Simulation Package for Research on Soft Matter Systems.
  Computer Physics Communications 174(9):704–727, 2006.
  [PDF] (318 KB) [DOI]
• Axel Arnold, Bernward A. Mann, Christian Holm.
  Simulating Charged Systems with ESPResSo.
  In Computer Simulations in Condensed Matter: from Materials to Chemical Biology, pages 193–222. Edited by Mauro Ferrario, Giovanni Ciccotti, Kurt Binder. Part of Lecture Notes in Physics, volume 703.
  Springer, Berlin, Germany, 2006. ISBN: 3-540-35273-2.
  [PDF] (1.3 MB) [DOI]
• Axel Arnold, Bernward A. Mann, Hans Jörg Limbach, Christian Holm.
  ESPResSo – An Extensible Simulation Package for Research on Soft Matter Systems.
  In Forschung und wissenschaftliches Rechnen 2003.
  Gesellschaft für wissenschaftliche Datenverarbeitung mbH, unknown year.
  [PDF] (393 KB) [URL]
• A. W. Arnold, B. A. Mann, H. J. Limbach, C. Holm.
  ESPResSo – An Extensible Simulation Package for Research on Soft Matter Systems.
  2003.
  entry for the \sc Heinz-Billing-Competition for the Advancement of Scientific Computation