Repository: Freie Universit├Ąt Berlin, Math Department

Adaptive Resolution Molecular Dynamics Simulation Through Coupling to an Internal Particle Reservoir

Fritsch, S. and Poblete, S. and Junghans, C. and Ciccotti, G. and Delle Site, L. and Kremer, K. (2012) Adaptive Resolution Molecular Dynamics Simulation Through Coupling to an Internal Particle Reservoir. Physical Review Letters, 108 . p. 170602.

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Official URL: http://prl.aps.org/abstract/PRL/v108/i17/e170602

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.

Item Type:Article
Subjects:Physical Sciences > Physics
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group
ID Code:1200
Deposited By: BioComp Admin
Deposited On:19 Feb 2013 13:48
Last Modified:21 Feb 2013 13:20

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