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arXiv · 2608.14911

ESPResSo++: A Fast and Extensible Molecular Simulation Package for Coarse-Grained Models

Zhen-Hao Xu·James Vance·Nikita Tretyakov·Sebastian Eibl·Pavel Kus·Jakub Krajniak·Tristan Bereau·Horacio V. Guzman·Bin Song·Markus Rampp·Torsten Stuehn·Christoph Junghans
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Abstract

ESPResSo++ is an open-source software package for molecular dynamics (MD) simulations with a particular emphasis on coarse-grained (CG) models of soft matter systems. Written in C++ with a flexible Python interface, it is designed for high-performance computing (HPC) environments and supports massively parallel simulations through MPI. The package enables simulations of polymers, membranes, colloids and complex fluids with a wide range of interaction models and advanced algorithms.

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Zhen-Hao Xu, James Vance, Nikita Tretyakov, Sebastian Eibl, Pavel Kus, Jakub Krajniak, Tristan Bereau, Horacio V. Guzman, Bin Song, Markus Rampp, Torsten Stuehn, Christoph Junghans. 2026-09-21. ESPResSo++: A Fast and Extensible Molecular Simulation Package for Coarse-Grained Models. https://doi.org/10.21105/joss.11072

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