A molecular dynamics implementation of the 3D Mercedes-Benz water model

T. Hynninen, C. L. Dias, A. Mkrtchyan, V. Heinonen, M. Karttunen, A. S. Foster, T. Ala-Nissila

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

The three-dimensional Mercedes-Benz model was recently introduced to account for the structural and thermodynamic properties of water. It treats water molecules as point-like particles with four dangling bonds in tetrahedral coordination, representing H-bonds of water. Its conceptual simplicity renders the model attractive in studies where complex behaviors emerge from H-bond interactions in water, e.g., the hydrophobic effect. A molecular dynamics (MD) implementation of the model is non-trivial and we outline here the mathematical framework of its force-field. Useful routines written in modern Fortran are also provided. This open source code is free and can easily be modified to account for different physical context. The provided code allows both serial and MPI-parallelized execution.

Original languageEnglish (US)
Pages (from-to)363-369
Number of pages7
JournalComputer Physics Communications
Volume183
Issue number2
DOIs
StatePublished - Feb 1 2012

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Hardware and Architecture

Keywords

  • Fortran 90
  • Mercedes-Benz model
  • Molecular dynamics
  • Water

Cite this

Hynninen, T., Dias, C. L., Mkrtchyan, A., Heinonen, V., Karttunen, M., Foster, A. S., & Ala-Nissila, T. (2012). A molecular dynamics implementation of the 3D Mercedes-Benz water model. Computer Physics Communications, 183(2), 363-369. https://doi.org/10.1016/j.cpc.2011.09.008