ESPResSo

This is the Molecular Dynamics software ESPResSo (“Extensible Simulation Package for Research on Soft Matter Systems”).

ESPResSo is a highly versatile software package for performing and analyzing scientific Molecular Dynamics many-particle simulations of “coarse-grained” bead-spring models as they are used in soft-matter research in physics, chemistry and molecular biology. It can be used to simulate systems as for example polymers, liquid crystals, colloids, ferrofluids and biological systems such as DNA and lipid membranes.

In “coarse-grained” models, a whole group of atoms or molecules are treated as a single bead. Although many details are coarse-grained away in these models, they can often predict qualitative properties, such as for example the scaling behavior of a system, and can give insight into theoretical models. Due to the drastic reduction of degrees of freedom, coarse-graining allows to investigate systems which would be out of reach of the commonly used atom-based simulations, due to the large time- and length scales of the studied processes.

ESPResSo is capable of doing classical Molecular Dynamics simulations of many types of systems in different statistical ensembles (microcanonical, canonical, isobaric-isothermal, (semi-)grand canonical, reaction, constant pH, Gibbs ensemble) and non-equilibrium situations, using standard potentials such as the Lennard-Jones or Morse potential. It contains many advanced simulation algorithms, which take into account hydrodynamic (lattice-Boltzmann) and electrostatic interactions (P3M, ELC, MMM1D). Rigid bodies can be modelled by virtual site interactions, and it can integrate rotationally non-invariant particles.

ESPResSo is free, open-source software (GPL). It is parallelized and can be employed on desktop machines, convenience clusters as well as on supercomputers with hundreds of CPUs. The parallel code is controlled via the scripting language Python, which gives the software its great flexibility and allows for many unconventional simulation protocols, as are often required when studying coarse-grained models.

ESPResSo is used in scientific working groups all over the world both as a production platform as well as a research platform for developing new algorithms and methods and designing new models for coarse-grained simulations. It is mainly developed at the Institute for Computational Physics of the University of Stuttgart, but has contributors from all over the world.

Documentation

The user guide will walk you through the basic usage of ESPResSo. Advanced simulation methods are extensively documented, with examples and links to the relevant literature. Additional resources such as tutorials and doxygen documentation can be found on https://espressomd.github.io. The official website is https://espressomd.org/wordpress/.

Installation

Detailed installation instructions for Ubuntu and macOS can be found in the user guide, section Installation. For most users, we recommend downloading the latest release version of ESPResSo. The release page shows all releases since 4.0. When choosing a release, we recommend the latest bugfix release in that line. For example, in the 4.2 line, choose 4.2.2.

Quickstart:

download the source code: one of the stable releases (.tar.gz files before 2025) or the development version (git clone -b python https://github.com/espressomd/espresso.git)
install dependencies on Ubuntu, macOS, Windows, or other Linux distributions
build the application: default build (Quick installation), or custom build (Configuring)

Common installation issues are addressed in the FAQ, together with contributed patches for compiler-related and library-related issues.

You can also try ESPReSSo in the cloud using Binder or Gitpod.

Join the community

Please consider subscribing to our mailing list if you’re actively using ESPResSo, as we occasionally need community feedback when making decisions on the future of specific features in upcoming releases. You’ll also get notifications on bugfix releases.

Please cite us!

If you use ESPResSo to publish scientific results, we would ask you to acknowledge this usage by mentioning the software with its version number and citing the relevant papers. A number of algorithms in ESPResSo are fairly advanced and unique to ESPResSo. The authors of these contributions kindly ask you to cite the relevant publications, as indicated in the documentation. For detailed instructions, see How to cite ESPResSo.

License

ESPResSo is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

You should have received a copy of the GNU General Public License along with this program. If not, see https://www.gnu.org/licenses/.