Validation of the general purpose QUANTA
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Frank A. Momany; Rebecca Rone
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Article
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1992
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John Wiley and Sons
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English
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An evaluation of the CHARMm force field for small molecules is described. Using different force field conditions and computational techniques, a wide variety of compounds are analyzed. rms deviations of Cartesian coordinates for 49 diverse organic molecules taken from the Cambridge Crystallographic