Development and testing of a general amber force field

@article{Wang2004DevelopmentAT,
  title={Development and testing of a general amber force field},
  author={J. Wang and R. Wolf and J. Caldwell and P. Kollman and D. A. Case},
  journal={Journal of Computational Chemistry},
  year={2004},
  volume={25}
}
  • J. Wang, R. Wolf, +2 authors D. A. Case
  • Published 2004
  • Chemistry, Computer Science, Medicine
  • Journal of Computational Chemistry
  • We describe here a general Amber force field (GAFF) for organic molecules. GAFF is designed to be compatible with existing Amber force fields for proteins and nucleic acids, and has parameters for most organic and pharmaceutical molecules that are composed of H, C, N, O, S, P, and halogens. It uses a simple functional form and a limited number of atom types, but incorporates both empirical and heuristic models to estimate force constants and partial atomic charges. The performance of GAFF in… CONTINUE READING
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