COSMIC(90): An improved molecular mechanics treatment of hydrocarbons and conjugated systems
Journal of Computer-Aided Molecular Design(1991)
摘要
Four modifications to the COSMIC molecular mechanics force field are described, which greatly increase both its versatility and the accuracy of calculated conformational energies. The Hill non-bonded van der Waals potential function has been replaced by a two-parameter Morse curve and a new H-H potential, similar to that in MM3, incorporated. Hydrocarbon energies in particular are much improved.
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关键词
COSMIC,Non-bonded potential,Morse curve,Hückel calculation,Force field
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