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