Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator.

@article{Anisimov2005DeterminationOE,
  title={Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator.},
  author={Victor M. Anisimov and Guillaume Lamoureux and Igor V Vorobyov and Niu Huang and Beno{\^i}t Roux and Alexander D. MacKerell},
  journal={Journal of chemical theory and computation},
  year={2005},
  volume={1 1},
  pages={153-68}
}
A procedure to determine the electrostatic parameters has been developed for a polarizable empirical force field based on the classical Drude oscillator model. Atomic charges and polarizabilities for a given molecule of interest were derived from restrained fitting to quantum-mechanical electrostatic potentials (ESP) calculated at the B3LYP/ cc-pVDZ or B3LYP/aug-cc-pVDZ levels on grid points located on concentric Connolly surfaces. The determination of the atomic polarizabilities requires a… CONTINUE READING

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