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 13 articles , 1 standard article )

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  1. Delle Site, Luigi; Praprotnik, Matej: Molecular systems with open boundaries: theory and simulation (2017)
  2. Leimkuhler, Benedict; Shang, Xiaocheng: Adaptive thermostats for noisy gradient systems (2016)
  3. Moreno, Nicolas; Nunes, Suzana P.; Calo, Victor M.: Consistent model reduction of polymer chains in solution in dissipative particle dynamics: model description (2015)
  4. Tang, Yu-Hang; Kudo, Shuhei; Bian, Xin; Li, Zhen; Karniadakis, George Em: Multiscale universal interface: a concurrent framework for coupling heterogeneous solvers (2015)
  5. 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)
  6. 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)
  7. Koumoutsakos, Petros; Pivkin, Igor; Milde, Florian: The fluid mechanics of cancer and its therapy (2013)
  8. Delgado-Buscalioni, Rafael: Tools for multiscale simulation of liquids using open molecular dynamics (2012)
  9. Walther, Jens H.; Praprotnik, Matej; Kotsalis, Evangelos M.; Koumoutsakos, Petros: Multiscale simulation of water flow past a $C_540$ fullerene (2012)
  10. Müller, Marcus: Studying amphiphilic self-assembly with soft coarse-grained models (2011)
  11. Praprotnik, Matej; Poblete, Simon; Kremer, Kurt: Statistical physics problems in adaptive resolution computer simulations of complex fluids (2011)
  12. Junghans, Christoph; Poblete, Simón: A reference implementation of the adaptive resolution scheme in ESPResSo (2010)
  13. Park, Jong Hyuk; Heyden, Andreas: Solving the equations of motion for mixed atomistic and coarse-grained systems (2009)

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