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. Author manuscript; available in PMC: 2012 Oct 11.
Published in final edited form as: J Chem Theory Comput. 2011 Oct 11;7(10):3412–3419. doi: 10.1021/ct200463m

Table 1.

Models constructed from WW domain simulations were used to compare structural properties of k-centers and hybrid clusterings. The number of states for each model was determined by k-centers convergence based on a pre-specified fmax; hybrid clusterings use the same k-centers clusters and iteratively improve them by the algorithm described above.

Model # States fmax (Å) fmed(Å)
k-centers 26104 4.5 2.97
hybrid 26104 4.5 2.21
k-centers 5135 5.50 4.21
hybrid 5135 5.50 2.97
k-centers 806 6.50 4.76
hybrid 806 6.48 3.60
k-centers 175 7.48 6.03
hybrid 175 7.47 3.97