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United polarizable multipole water model for molecular mechanics simulation
We report the development of a united AMOEBA (uAMOEBA) polarizable water model, which is computationally 3–5 times more efficient than the three-site AMOEBA03 model in molecular dynamics simulations while providing comparable accuracy for gas-phase and liquid properties. In this coarse-grained polar...
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| Publicat a: | J Chem Phys |
|---|---|
| Autors principals: | , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
AIP Publishing LLC
2015
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4499046/ https://ncbi.nlm.nih.gov/pubmed/26156485 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4923338 |
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