The Design of a Next Generation Force Field: The X-POL Potential.

@article{Xie2007TheDO,
  title={The Design of a Next Generation Force Field: The X-POL Potential.},
  author={Wangshen Xie and Jiali Gao},
  journal={Journal of chemical theory and computation},
  year={2007},
  volume={3 6},
  pages={1890-1900}
}
An electronic structure-based polarization method, called the X-POL potential, has been described for the purpose of constructing an empirical force field for modeling polypeptides. In the X-POL potential, the internal, bonded interactions are fully represented by an electronic structure theory augmented with some empirical torsional terms. Non-bonded interactions are modeled by an iterative, combined quantum mechanical and molecular mechanical method, in which the molecular mechanical partial… CONTINUE READING

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Methods and applications of combined quantum mechanical and molecular mechanical potentials

  • J. Gao
  • Re V . Comput . Chem .

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