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BOSS (molecular mechanics)

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BOSS (molecular mechanics)

BOSS[1] (an acronym for Biochemical and Organic Simulation System) is a general-purpose molecular modeling program that performs Yale University.

Key features

  • OPLS Force Field inventor
  • Geometry optimization
  • Semiempirical quantum chemistry
  • MC simulations for pure liquids, solutions, clusters or gas-phase systems
  • Free energy are computed from statistical perturbation (FEP) theory
  • TIP3P, TIP4P and TIP5P water models

See also

References

  1. ^ Jorgensen WL. and Tirado-Rives J (2005). "Molecular modeling of organic and biomolecular systems using BOSS and MCPRO". J. Comput. Chem. 26 (16): 1689–1700.  

External links

  • Home page
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