We review the adaptive resolution scheme (AdResS) from a technical perspective and collect arguments from several years of research, which culminates into the implementation of AdResS into the open-source package ESPResSo. This flexible implementation allows us to repeat all previous AdResS simulations with one program. We test this reference implementation and resimulate some results of the well-studied tetrahedral fluid from various previous studies to show the functionality of the package

References in zbMATH (referenced in 19 articles , 1 standard article )

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  1. Debrabant, Kristian; Samaey, Giovanni; Zieliński, Przemysław: Study of micro-macro acceleration schemes for linear slow-fast stochastic differential equations with additive noise (2020)
  2. Delle Site, Luigi; Klein, Rupert: Liouville-type equations for the (n)-particle distribution functions of an open system (2020)
  3. Chinnamsetty, Sambasiva Rao; Griebel, Michael; Hamaekers, Jan: An adaptive multiscale approach for electronic structure methods (2018)
  4. Poursina, Mohammad; Anderson, Kurt S.: Optimization problem and efficient partitioning algorithm for transitions to finer-scale models in adaptive resolution simulation of articulated biopolymers (2018)
  5. Zhao, Lifei; Li, Zhen; Caswell, Bruce; Ouyang, Jie; Karniadakis, George Em: Active learning of constitutive relation from mesoscopic dynamics for macroscopic modeling of non-Newtonian flows (2018)
  6. Delle Site, Luigi; Praprotnik, Matej: Molecular systems with open boundaries: theory and simulation (2017)
  7. Li, Z.; Bian, X.; Li, X.; Deng, M.; Tang, Y.-H.; Caswell, B.; Karniadakis, George E.: Dissipative particle dynamics: foundation, evolution, implementation, and applications (2017)
  8. Leimkuhler, Benedict; Shang, Xiaocheng: Adaptive thermostats for noisy gradient systems (2016)
  9. Moreno, Nicolas; Nunes, Suzana P.; Calo, Victor M.: Consistent model reduction of polymer chains in solution in dissipative particle dynamics: model description (2015)
  10. Tang, Yu-Hang; Kudo, Shuhei; Bian, Xin; Li, Zhen; Karniadakis, George Em: Multiscale universal interface: a concurrent framework for coupling heterogeneous solvers (2015)
  11. Katsoulakis, Markos A.; Plecháč, Petr; Rey-Bellet, Luc; Tsagkarogiannis, Dimitrios K.: Coarse-graining schemes for stochastic lattice systems with short and long-range interactions (2014)
  12. Arnold, Axel; Lenz, Olaf; Kesselheim, Stefan; Weeber, Rudolf; Fahrenberger, Florian; Roehm, Dominic; Košovan, Peter; Holm, Christian: ESPResSO 3.1: molecular dynamics software for coarse-grained models (2013)
  13. Koumoutsakos, Petros; Pivkin, Igor; Milde, Florian: The fluid mechanics of cancer and its therapy (2013)
  14. Delgado-Buscalioni, Rafael: Tools for multiscale simulation of liquids using open molecular dynamics (2012)
  15. Walther, Jens H.; Praprotnik, Matej; Kotsalis, Evangelos M.; Koumoutsakos, Petros: Multiscale simulation of water flow past a (C_540) fullerene (2012)
  16. Müller, Marcus: Studying amphiphilic self-assembly with soft coarse-grained models (2011)
  17. Praprotnik, Matej; Poblete, Simon; Kremer, Kurt: Statistical physics problems in adaptive resolution computer simulations of complex fluids (2011)
  18. Junghans, Christoph; Poblete, Simón: A reference implementation of the adaptive resolution scheme in \textttESPResSo (2010)
  19. Park, Jong Hyuk; Heyden, Andreas: Solving the equations of motion for mixed atomistic and coarse-grained systems (2009)

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