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. Author manuscript; available in PMC: 2022 Jun 24.
Published in final edited form as: J Chem Theory Comput. 2022 Apr 28;18(5):3218–3230. doi: 10.1021/acs.jctc.1c01290

Figure 3:

Figure 3:

Clustering of a 12-bead helix transition trajectory. A) The Log likelihood as a function of number of clusters for uniform shape-GMM and weighted-shape-GMM. Error bars denote standard deviation and shaded regions denote the 90% confidence interval obtained from clustering using five different training sets. B) Clustering results for 3 clusters from W-SGMM on 2D free energy surface of weighted Mahalanobis distance from two cluster centers (inset: schematic of potential energy diagram).