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A modification to the COSMIC parameterisation using ab initio constrained potential functions.

R J Abraham1, I S Haworth

  • 1School of Chemistry, University of Liverpool, U.K.

Journal of Computer-Aided Molecular Design
|July 1, 1988
PubMed
Summary
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The COSMIC force field

Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Force field development

Background:

  • Non-bonded potentials are crucial for accurate molecular simulations.
  • The H..H non-bonded potential in the COSMIC force field requires evaluation against other models.

Purpose of the Study:

  • To compare the H..H non-bonded potential in the COSMIC force field with those in other force fields.
  • To assess the accuracy of the COSMIC force field for molecules with significant H..H interactions.

Main Methods:

  • Converted various H..H potentials to Morse format using graphical fitting.
  • Compared COSMIC's H..H potential with others.
  • Evaluated ab initio and experimental energies for benzophenone and diphenyl ether.

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Main Results:

  • The COSMIC H..H potential significantly differs from other force field potentials.
  • COSMIC failed to accurately reproduce ab initio and experimental energies for molecules with H..H interactions.
  • Using a Morse function based on the MM3 H..H potential improved energy reproduction.

Conclusions:

  • The H..H non-bonded potential in the COSMIC force field needs refinement.
  • Employing an MM3-based Morse function for H..H interactions enhances accuracy in molecular modeling.