Fast Polarizable Water Model for Atomistic Simulations.
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DOI: 10.1021/acs.jctc.2c00378
Abstract: Simulating water accurately has been a major challenge in atomistic simulations for decades. Inclusion of electronic polarizability effects holds considerable promise, yet existing approaches suffer from significant computational overheads compared to the widely used nonpolarizable… read more here.
Keywords: opc3 pol; water model; polarizable water; water ... See more keywords