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Bottom-up derivatio...
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Eriksson, Anders,1975Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU),University of Gothenburg
(författare)
Bottom-up derivation of an effective thermostat for united atoms simulations of water
- Artikel/kapitelEngelska2009
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LIBRIS-ID:oai:gup.ub.gu.se/124939
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https://gup.ub.gu.se/publication/124939URI
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https://doi.org/10.1063/1.3119922DOI
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https://research.chalmers.se/publication/124939URI
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In this article we derive the effective pairwise interactions in a Langevin-type united atoms model of water. The interactions are determined from the trajectories of a detailed molecular dynamics simulation of simple point charge water. A standard method is used for estimating the conservative interaction, whereas a new "bottom-up" method is used to determine the effective dissipative and stochastic interactions. We demonstrate that when compared to the standard united atoms model, the transport properties of the coarse-grained model is significantly improved by the introduction of the derived dissipative and stochastic interactions. The results are compared to a previous study, where a "top-down" approach was used to obtain transport properties consistent with those of the simple point charge water model. © 2009 American Institute of Physics.
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Nilsson Jacobi, Martin,1972Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)mjacobi
(författare)
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Nyström, Johan,1981Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)nystjoha
(författare)
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Tunström, Kolbjörn,1974Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)kolbjorn
(författare)
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Göteborgs universitetInstitutionen för fysik (GU)
(creator_code:org_t)
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Ingår i:JOURNAL OF CHEMICAL PHYSICS: AIP Publishing130:160021-96061089-7690
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