• DOI:10.1007/S008940100008
Corpus ID: 91705326

Molecular mechanics with fluctuating atomic charges – a new force field with a semi-empirical charge calculation

@article{Mllhoff2001MolecularMW,
  title={Molecular mechanics with fluctuating atomic charges – a new force field with a semi-empirical charge calculation},
  author={M. M{\"o}llhoff and U. Sternberg},
  journal={Molecular modeling annual},
  year={2001},
  volume={7},
  pages={90-102}
}

M. Möllhoff, U. Sternberg

Published 2001

Chemistry

Molecular modeling annual

Abstract. A new force field has been designed to implement the calculation of Coulomb interactions with fluctuating atomic charges. The charges are calculated by use of a semi-empirical quantum chemical method – bond polarization theory (BPT). The BPT method establishes a direct proportionality between molecular properties, for instance atomic charges or chemical shifts, and bond polarization energies. These energies are calculated from bond orbitals that are constructed for every bond of the… CONTINUE READING

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