Rappe et al.s Universal Forcefield (testing/uff.ff)
Rappe et al.s Universal Forcefield (testing/uff.ff)
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Rappe et al.s Universal Forcefield (testing/uff.ff)

Universal forcefield for the whole periodic table by Rappe et al.

References

  • A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. Skiff, J. Am. Chem. Soc. 114, 10024-10039 (1992)

Notes:

  • uff.ff currently lives in the testing/ directory since it is a rule-based forcefield and is currently being rewritten.
  • Generated terms should be checked by hand if forcefield expressions are exported.
  • Detection of some atomtypes, namely transition metals, is imperfect.
  • Warning: Generation of terms (especially angles) needs to undergo proper testing! If you wish to help, please contact me.
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