Macromolecules cover issue from 2022. The data in this article was produced with ESPResSo.

ESPResSo is a highly versatile software package for performing and analyzing scientific Molecular Dynamics many-particle simulations of coarse-grained atomistic or bead-spring models as they are used in soft matter research in physics, chemistry and molecular biology. It can be used to simulate systems such as polymers, liquid crystals, colloids, polyelectrolytes, ferrofluids and biological systems, for example DNA and lipid membranes. It also has a DPD and lattice Boltzmann solver for hydrodynamic interactions, and allows several particle couplings to the LB fluid.

ESPResSo is free, open-source software published under the GNU General Public License (GPL3). It is parallelized and can be employed on desktop machines, convenience clusters as well as on supercomputers with hundreds of CPUs, and some modules have also support for GPU acceleration. The parallel code is controlled via the scripting language Python, which gives the software its great flexibility.

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 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.

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pyMBE 0.8.0 released

We are happy to announce the first release of pyMBE (doi:10.5281/zenodo.12102635), an open-source Python package designed to facilitate the design of custom coarse-grained models of polyelectrolytes, peptides and proteins in ESPResSo. pyMBE extends the ESPResSo API with methods to automate repetitive and error-prone tasks, such as setting up chemical bonds, non-bonded interactions and reaction methods. …

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ESPResSo 4.2.2 released

This release provides a number of corrections for the ESPResSo 4.2 line. We recommend that this release be used for all production simulations. The interface has not been changed between ESPResSo 4.2.1 and 4.2.2. However, some bugs were discovered which can affect simulation results. Please find the list of changes below. The numbers in brackets …

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Invitation to the ESPResSo Summer School 2024

Simulating soft matter across scales Date: October 7, 2024 – October 11, 2024 Location: ICP, University of Stuttgart (Germany) Register:https://www.cecam.org/workshop-detail/1324 Schedule: PDF Course description Scientific content This school will teach coarse-grained and lattice-based simulations methods suitable for modeling soft matter systems at mesoscopic length and time scales. We will explore topics such as simulating coarse-grained …

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Invitation to the ESPResSo Summer School 2023

Simulating energy materials with ESPResSo and waLBerla Date: October 9, 2023 – October 13, 2023 Location: hybrid format: onsite course at the ICP, University of Stuttgart (Germany) with live streaming on Zoom for online participants Register:https://www.cecam.org/workshop-detail/1229 Schedule: PDF, iCalendar Course description Scientific content This school will teach the physics and simulation methods used to study …

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