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Optimum choice of the reaction coordinate for adiabatic calculations of the tunneling probabilities

✍ Scribed by Gregory A. Natanson


Book ID
107736453
Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
316 KB
Volume
190
Category
Article
ISSN
0009-2614

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Artificial reaction coordinate β€œtunnelin
✍ Edina Rosta; H. Lee Woodcock; Bernard R. Brooks; Gerhard Hummer πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 344 KB πŸ‘ 1 views

## Abstract We describe a method for the systematic improvement of reaction coordinates in quantum mechanical/molecular mechanical (QM/MM) calculations of reaction free‐energy profiles. In umbrella‐sampling free‐energy calculations, a biasing potential acting on a chosen reaction coordinate is used