Automated optimization of water-water interaction parameters for a coarse-grained model.
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.
Department of Physics, University of South Florida , Tampa, Florida 33620, United States.
Joseph C
JC
Fogarty
See-Wing
SW
Chiu
Peter
P
Kirby
Eric
E
Jakobsson
Sagar A
SA
Pandit
D001331:Automation; D004058:Diffusion; D008958:Models, Molecular; D008968:Molecular Conformation; D013696:Temperature; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D014867:Water