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The adaptive buffered force QM/MM method in the CP2K and AMBER software packages.
Letif Mones
Andrew Jones
Andreas W. Götz
Teodoro Laino
Ross C. Walker
Ben Leimkuhler
Gábor Csányi
Noam Bernstein
Published in:
J. Comput. Chem. (2015)
Keyphrases
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synthetic data
significant improvement
computational cost
cost function
experimental evaluation
high accuracy
detection method
software packages
preprocessing
k means
segmentation method
neural network
classification accuracy
feature set
input data
fully automatic