Bottom-up derivation of an effective thermostat for united atoms simulations of water
Journal article, 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.

molecular-dynamics

systems

potentials

dissipative particle dynamics

Author

Anders Eriksson

University of Gothenburg

Martin Nilsson Jacobi

Chalmers, Energy and Environment, Physical Resource Theory

Johan Nyström

Chalmers, Energy and Environment, Physical Resource Theory

Kolbjörn Tunström

Chalmers, Energy and Environment

Journal of Chemical Physics

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

Vol. 130 16

Subject Categories

Atom and Molecular Physics and Optics

DOI

10.1063/1.3119922

PubMed

19405596

More information

Created

10/7/2017