Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir

2011/12/31 by Sebastian Fritsch, Simon Poblete, Christoph Junghans +3 · 1 citation
Physics and Astronomy · #physics.comp-ph #cond-mat.soft

paper · pdf · doi:10.1103/physrevlett.108.170602

published as Phys. Rev. Lett. 108, 170602 (2012)

arxiv created 2012/11/11 · arxiv updated 2012/11/13

Abstract

For simulation studies of (macro) molecular liquids it would be of significant interest to be able to adjust or increase the level of resolution within one region of space, while allowing for the free exchange of molecules between open regions of different resolution or representation. We generalize the adaptive resolution idea and suggest an interpretation in terms of an effective generalized grand canonical approach. The method is applied to liquid water at ambient conditions.

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