SWINGER: a clustering algorithm for concurrent coupling of atomistic and supramolecular liquids.
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ABSTRACT:
SUBMITTER: Zavadlav J
PROVIDER: S-EPMC6501350 | biostudies-literature | 2019 Jun
REPOSITORIES: biostudies-literature
Publications
SWINGER: a clustering algorithm for concurrent coupling of atomistic and supramolecular liquids.
Zavadlav Julija J Marrink Siewert J SJ Praprotnik Matej M
Interface focus 20190419 3
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 a ...[more]
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