SWINGER: a clustering algorithm for concurrent coupling of atomistic and supramolecular liquids

Citation (APA 7)

Zavadlav, J., Marrink, S. J., & Praprotnik, M. (2019). SWINGER: a clustering algorithm for concurrent coupling of atomistic and supramolecular liquids. Interface Focus, 9(3), 20180075.

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.