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PreprintCC BY 4.0arXiv

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
Open at sourcePDFDOICite

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.

Versions

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Cite

BibTeXRIS
BibTeX
@misc{xu2026espresso,
  title = {{ESPResSo++: A Fast and Extensible Molecular Simulation Package for Coarse-Grained Models}},
  author = {Zhen-Hao Xu and James Vance and Nikita Tretyakov and Sebastian Eibl and Pavel Kus and Jakub Krajniak and Tristan Bereau and Horacio V. Guzman and Bin Song and Markus Rampp and Torsten Stuehn and Christoph Junghans},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2608.14911},
  eprint = {2608.14911},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2608.14911},
  note = {CC BY 4.0},
}
RIS
TY  - UNPB
TI  - ESPResSo++: A Fast and Extensible Molecular Simulation Package for Coarse-Grained Models
AU  - Zhen-Hao Xu
AU  - James Vance
AU  - Nikita Tretyakov
AU  - Sebastian Eibl
AU  - Pavel Kus
AU  - Jakub Krajniak
AU  - Tristan Bereau
AU  - Horacio V. Guzman
AU  - Bin Song
AU  - Markus Rampp
AU  - Torsten Stuehn
AU  - Christoph Junghans
PY  - 2026
DA  - 2026/09/21
PB  - arXiv
DO  - 10.48550/arxiv.2608.14911
UR  - https://arxiv.org/abs/2608.14911
AB  - 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.
ER  -