ESPResSo

The logo of ESPResSo has been produced using ESPResSo itself.

ESPResSo is a free, open-source 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 like Lattice-Boltzmann, electrostatics, electrokinetics, dipolar interactions, electrophoresis, catalytic reactions and more. ESPResSo is controlled via Python 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. The developement follows continuous integration practice and is active on github.

For more details on the software, visit the ESPResSo Homepage!

Coworkers

• Christian Holm: Project coordination
• Florian Weik: 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.
• Hanjo Limbach (original developer) at Nestlé research, Lausanne, Switzerland

Workshops and Tutorials

• CECAM Workshop "Simulating Soft Matter with ESPResSo, ESPResSo++ and VOTCA", 9-13 Oct 2017
• SFB School "Particle-based Simulations for Hard and Soft Matter", 10-14 Oct 2016
• CECAM Workshop "Simulating Soft and Active Matter with ESPResSo, ESPResSo++, and VOTCA", 5-9 Oct 2015
• CECAM Workshop "Particle-based Simulations for Hard and Soft Matter", 10-14 Oct 2014
• SimTech-CECAM-Tutorial "Simulating Soft Matter with ESPResSo, ESPResSo++ and VOTCA", 8-12 Oct 2012
• SimTech-CECAM-Tutorial "Coarse-grained Simulation of Biological Soft Matter Systems using ESPResSo", 10-14 Oct 2011 at ICP
• CECAM-Tutorial "Simulating Soft Matter with ESPResSo", 11-15 Oct 2010 at ICP
• 1. ESPResSo-Workshop, July 14th, 2006 at the FIAS, Frankfurt

Publications

• Axel Arnold, Olaf Lenz, Stefan Kesselheim, Rudolf Weeber, Florian Fahrenberger, Dominic Röhm, Peter Košovan, Christian Holm.
  ESPResSo 3.1 – Molecular Dynamics Software for Coarse-Grained Models.
  In Meshfree Methods for Partial Differential Equations VI, pages 1–23. Edited by Michael Griebel, Marc Alexander Schweitzer. Part of Lecture Notes in Computational Science and Engineering, volume 89.
  Springer Berlin Heidelberg, 2013.
  [PDF] (380 KB) [DOI]
• 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