Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir.
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.
Max Planck Institut für Polymerforschung, Ackermannweg 10, D-55128 Mainz, Germany.
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Fritsch
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Poblete
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Junghans
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Ciccotti
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Delle Site
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Kremer