Bottom-up derivation of an effective thermostat for united atoms simulations of water
Artikel i vetenskaplig tidskrift, 2009

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.




dissipative particle dynamics


Anders Eriksson

Göteborgs universitet

Martin Nilsson Jacobi

Chalmers, Energi och miljö, Fysisk resursteori

Johan Nyström

Chalmers, Energi och miljö, Fysisk resursteori

Kolbjörn Tunström

Chalmers, Energi och miljö

Journal of Chemical Physics

0021-9606 (ISSN) 1089-7690 (eISSN)

Vol. 130


Atom- och molekylfysik och optik