Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule

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 benchm...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2018-12, Vol.14 (12), p.6722-6733
Main Authors: Das, Akshaya K, Demerdash, Omar N, Head-Gordon, Teresa
Format: Article
Language:English
Subjects:
Amoeba
AMOEBA force field
Anisotropy
Anistropic polarization
Biological materials
Chemistry
EDA analysis
Functional groups
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Molecular interactions
Physics
Polarization
Trimers
Vapor phases
Water
Water chemistry
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Summary: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.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.8b00978