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- W2322200946 endingPage "1611" @default.
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- W2322200946 abstract "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." @default.
- W2322200946 created "2016-06-24" @default.
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- W2322200946 date "2014-02-04" @default.
- W2322200946 modified "2023-09-27" @default.
- W2322200946 title "Automated Optimization of Water–Water Interaction Parameters for a Coarse-Grained Model" @default.
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- W2322200946 doi "https://doi.org/10.1021/jp409545x" @default.
- W2322200946 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3983376" @default.
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