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LDA results for the folding/unfolding of HP35 from unbiased MD. (A) LDA coordinate trained on states 0 and 4 vs time for the full 305 μs HP35 trajectory shows many transitions between folded (∼−3) and unfolded (∼12) states. (B) Free energy vs l for this data, colored by the committor probability in each bin, using 150 bins for the range −8 to 20. This result does not change when discretizing into 50 or more bins.
