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- W2900515414 abstract "In this work, we have developed an anisotropic polarizable model for the AMOEBA force field that is derived from electrostatic fitting on a gas phase water molecule as the primary approach to improve the many-body polarization model. We validate our approach using small to large water cluster benchmark data sets and ambient liquid water properties and through comparisons to a variational energy decomposition analysis breakdown of molecular interactions for water and water–ion trimer systems. We find that the accounting of anisotropy polarization for a single water molecule demonstrably improves the description of the many-body polarization energy in all cases. This study provides a proof of principle for extending our protocol for developing a general purpose anisotropic polarizable force field for other biological and material functional groups to better describe complex and asymmetric environments for which accurate polarization models are most needed." @default.
- W2900515414 created "2018-11-29" @default.
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- W2900515414 date "2018-11-14" @default.
- W2900515414 modified "2023-09-30" @default.
- W2900515414 title "Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule" @default.
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- W2900515414 doi "https://doi.org/10.1021/acs.jctc.8b00978" @default.
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