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Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase.
Richard J. Hall
Sally A. Hindle
Neil A. Burton
Ian H. Hillier
Published in:
J. Comput. Chem. (2000)
Keyphrases
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rms error
optimization problems
average error
user interface
optimization algorithm
optimization process
three dimensional
combinatorial optimization
global optimization
root mean square
data sets
input image
optimization methods
registration errors