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The European Physical Journal E

, Volume 28, Issue 2, pp 221–229 | Cite as

Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?

  • Han Wang
  • Christoph JunghansEmail author
  • Kurt Kremer
Open Access
Regular Article

Abstract

We employ the inverse Boltzmann method to coarse-grain three commonly used three-site water models (TIP3P, SPC and SPC/E) where one molecule is replaced with one coarse-grained particle with isotropic two-body interactions only. The shape of the coarse-grained potentials is dominated by the ratio of two lengths, which can be rationalized by the geometric constraints of the water clusters. It is shown that for simple two-body potentials either the radial distribution function or the geometrical packing can be optimized. In a similar way, as needed for multiscale methods, either the pressure or the compressibility can be fitted to the all atom liquid. In total, a speed-up by a factor of about 50 in computational time can be reached by this coarse-graining procedure.

PACS

05.10.-a Computational methods in statistical physics and nonlinear dynamics 61.20.Ja Computer simulation of liquid structure 65.20.Jk Studies of thermodynamic properties of specific liquids 

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Copyright information

© The Author(s) 2009

Open Access This article is distributed under the terms of the Creative Commons Attribution License which permits any use, distribution and reproduction in any medium, provided the original author(s) and source are credited.

Authors and Affiliations

  1. 1.Max Planck Institute for Polymer ResearchMainzGermany
  2. 2.LMAM and School of Mathematical SciencesPeking UniversityBeijingPRC

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