Open AccessAutomated Optimization of Water–Water Interaction Parameters for a Coarse-Grained Model
Author(s) -
Joseph Fogarty,
SeeWing Chiu,
P.L. Kirby,
Eric Jakobsson,
Sagar A. Pandit
Publication year - 2014
Publication title -
the journal of physical chemistry. b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.864
H-Index - 392
eISSN - 1520-6106
pISSN - 1520-5207
DOI - 10.1021/jp409545x
Subject(s) - polarizability , water model , range (aeronautics) , surface tension , simplex algorithm , computer science , simplex , permittivity , software , algorithm , biological system , statistical physics , physics , dielectric , materials science , mathematics , molecular dynamics , molecule , chemistry , thermodynamics , computational chemistry , geometry , optoelectronics , linear programming , quantum mechanics , biology , composite material , programming language
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.