ESPResSo++

Welcome to the user documentation of ESPResSo++

• Installation
• Tutorial
  • Basic System Setup
  • Simple Lennard Jones System
  • Advanced Lennard Jones System
  • Polymer Melt
  • AddNewPotential
  • Appendices
  • Adaptive Resolution Simulations
  • Thermodynamic integration
• User Interface
  • analysis
  • bc
  • check
  • esutil
  • external
  • integrator
  • interaction
  • io
  • espressopp
  • standard_system
  • storage
  • tools
  • Logging mechanism
• PDF Manual
• Credits

Please cite this, if you used ESPResSo++ in your research

Z.-H. Xu, J. Vance, N. Tretyakov, S. Eibl, P. Kus, J. Krajniak, T. Bereau, H. V. Guzman, B. Song, M. Rampp, T. Stuehn, C. Junghans,

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

Journal of Open Source Software, 11 (2026), 11072

DOI: 10.21105/joss.11072

H.V.Guzman, N.Tretyakov, H.Kobayashi, A.C.Fogarty, K.Kreis, J.Krajniak, C.Junghans, K.Kremer, T.Stuehn,

“ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation”,

Computer Physics Communications, 238 (2019), pp. 66-76

DOI: 10.1016/j.cpc.2018.12.017

J.D.Halverson, T.Brandes, O.Lenz, A.Arnold, S.Bevc, V.Starchenko, K.Kremer, T.Stuehn, D.Reith,

“ESPResSo++: A Modern Multiscale Simulation Package for Soft Matter Systems”,

Computer Physics Communications, 184 (2013), pp. 1129-1149

DOI: 10.1016/j.cpc.2012.12.004

Recent publications where ESPResSo++ was cited