Swinger: A clustering algorithm for concurrent coupling of atomistic and supramolecular liquids

Julija Zavadlav, Siewert J. Marrink, Matej Praprotnik

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

In this contribution, we review recent developments and applications of a dynamic clustering algorithm SWINGER tailored for the multiscale molecular simulations of biomolecular systems. The algorithm on-the-fly redistributes solvent molecules among supramolecular clusters. In particular, we focus on its applications in combination with the adaptive resolution scheme, which concurrently couples atomistic and coarse-grained molecular representations. We showcase the versatility of our multiscale approach on a few applications to biomolecular systems coupling atomistic and supramolecular water models such as the well-established MARTINI and dissipative particle dynamics models and provide an outlook for future work.

Original languageEnglish
Article number20180075
JournalInterface Focus
Volume9
Issue number3
DOIs
StatePublished - 2019
Externally publishedYes

Keywords

  • Adaptive resolution
  • Molecular dynamics
  • Supramolecular coupling

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