Symmetrized Drude Oscillator Force Fields Improve Numerical Performance of Polarizable Molecular Dynamics.
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DOI: 10.1021/acs.jctc.3c00278
Abstract: Drude oscillator potentials are a popular and computationally efficient class of polarizable models that represent each polarizable atom as a positively charged Drude core harmonically bound to a negatively charged Drude shell. We show that… read more here.
Keywords: drude oscillator; drude; numerical performance; force fields ... See more keywords