Automated optimization of water-water interaction parameters for a coarse-grained model

Joseph C. Fogarty, See Wing Chiu, Peter Kirby, Eric Jakobsson, Sagar A. Pandit

Research output: Contribution to journalArticlepeer-review


We have developed an automated parameter optimization software framework (ParOpt) that implements the Nelder-Mead simplex algorithm and applied it to a coarse-grained polarizable water model. The model employs a tabulated, modified Morse potential with decoupled short- and long-range interactions incorporating four water molecules per interaction site. Polarizability is introduced by the addition of a harmonic angle term defined among three charged points within each bead. The target function for parameter optimization was based on the experimental density, surface tension, electric field permittivity, and diffusion coefficient. The model was validated by comparison of statistical quantities with experimental observation. We found very good performance of the optimization procedure and good agreement of the model with experiment.

Original languageEnglish (US)
Pages (from-to)1603-1611
Number of pages9
JournalJournal of Physical Chemistry B
Issue number6
StatePublished - Feb 13 2014

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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