Artificial reaction coordinate βtunnelin
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Edina Rosta; H. Lee Woodcock; Bernard R. Brooks; Gerhard Hummer
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Article
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2009
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John Wiley and Sons
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English
β 344 KB
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## Abstract We describe a method for the systematic improvement of reaction coordinates in quantum mechanical/molecular mechanical (QM/MM) calculations of reaction freeβenergy profiles. In umbrellaβsampling freeβenergy calculations, a biasing potential acting on a chosen reaction coordinate is used