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

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

Nilsson Jacobi, Martin, 1972 (författare): Chalmers tekniska högskola,Chalmers University of Technology

Nyström, Johan, 1981 (författare): Chalmers tekniska högskola,Chalmers University of Technology

Tunström, Kolbjörn, 1974 (författare): Chalmers tekniska högskola,Chalmers University of Technology

(creator_code:org_t)

AIP Publishing, 2009
2009
Engelska.
Ingår i: JOURNAL OF CHEMICAL PHYSICS. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 130:16

Relaterad länk:: http://arxiv.org/pdf...; visa fler...; http://dx.doi.org/10...; https://gup.ub.gu.se...; https://doi.org/10.1...; https://research.cha...; visa färre...

Abstract Ämnesord

Stäng

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.

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

Om ämnet

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.