W-RESP: Well-Restrained Electrostatic Potential-Derived Charges. Revisiting the Charge Derivation Model.
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DOI: 10.1021/acs.jctc.0c00976
Abstract: Representation of electrostatic interactions by a Coulombic pairwise potential between atom-centered partial charges is a fundamental and crucial part of empirical force fields used in classical molecular dynamics simulations. The broad success of the AMBER… read more here.
Keywords: derivation model; charge derivation; charge; electrostatic potential ... See more keywords