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Efficient evaluation of sampling quality of molecular dynamics simulations by clustering of dihedral torsion angles and Sammon mapping.

Stephan FrickenhausSrinivasaraghavan KannanMartin Zacharias
Published in: J. Comput. Chem. (2009)
Keyphrases
  • k means
  • clustering algorithm
  • database
  • clustering method
  • fine grained
  • cost effective
  • databases
  • fault tolerant