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

J Chem Phys. 2009 Apr 28;130(16):164509. doi: 10.1063/1.3119922.

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.

MeSH terms

  • Computer Simulation
  • Diffusion
  • Models, Molecular
  • Static Electricity
  • Temperature
  • Water / chemistry*

Substances

  • Water