UFF, A Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations
摘要：
A new molecular mechanics force field, the Universal force field (UFF), is described wherein the force field parameters are estimated using general rules based only on the element, its hybridization, and its connectivity. The force field functional forms, parameters, and generating formulas for the full periodic table are presented.
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关键词：
Theoretical or Mathematical/ molecular dynamics method molecular force constants/ full periodic table force field molecular mechanics molecular dynamics simulations Universal force field hybridization connectivity/ A3310G Vibrational analysis (molecular spectra)
DOI：
10.1021/ja00051a040
被引量：
年份：
1992
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