Bottom-up derivation of an effective thermostat for united atoms simulations of water

Eriksson, Anders,1975Gothenburg University,Göteborgs universitet,Institutionen för fysik (GU),Department of Physics (GU),University of Gothenburg (författare)

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.

Nilsson Jacobi, Martin,1972Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)mjacobi (författare)
Nyström, Johan,1981Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)nystjoha (författare)
Tunström, Kolbjörn,1974Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)kolbjorn (författare)
Göteborgs universitetInstitutionen för fysik (GU) (creator_code:org_t)

Av författaren/redakt...: Eriksson, Anders ...; Nilsson Jacobi, ...; Nyström, Johan, ...; Tunström, Kolbjö ...

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