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Automated Optimization of Water–Water Interaction Parameters for a Coarse-Grained Model
[Image: see text] 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-ran...
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| Главные авторы: | , , , , |
|---|---|
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
American Chemical
Society
2014
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| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3983376/ https://ncbi.nlm.nih.gov/pubmed/24460506 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp409545x |
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