An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations.

@article{Nam2005AnEL,
  title={An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations.},
  author={Kwangho Nam and Jiali Gao and Darrin M. York},
  journal={Journal of chemical theory and computation},
  year={2005},
  volume={1 1},
  pages={2-13}
}
A method is presented for the efficient evaluation of long-range electrostatic forces in combined quantum mechanical and molecular mechanical (QM/MM) calculations of periodic systems. The QM/MM-Ewald method is a linear-scaling electrostatic method that utilizes the particle mesh Ewald algorithm for calculation of point charge interactions of molecular mechanical atoms and a real-space multipolar expansion for the quantum mechanical electrostatic terms plus a pairwise periodic correction factor… CONTINUE READING