title: Bottom-up derivation of an effective thermostat for united atoms simulations of water.
abstract: 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.
authors.affiliation: Department of Physics, University of Gothenburg, SE-41296 Gothenburg, Sweden.
authors.forename: Anders
authors.initials: A
authors.lastname: Eriksson
authors.forename: Martin Nilsson
authors.initials: MN
authors.lastname: Jacobi
authors.forename: Johan
authors.initials: J
authors.lastname: Nyström
authors.forename: Kolbjørn
authors.initials: K
authors.lastname: Tunstrøm
mesh_terms: D003198:Computer Simulation; D004058:Diffusion; D008958:Models, Molecular; D055672:Static Electricity; D013696:Temperature; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water