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Previously impossible, all-in-one clustering. 5,500 benzene probes are overlaid in part a), 500 each from 11 snapshots of an MD trajectory.[23] All probes from a given snapshot are shown in sticks of the same color. Hydrogens are hidden for clarity, and the protein HIV-1 protease is shown in cartoon. Part b) shows the results of clustering all 5,500 probes at once. Different clusters are shown in different shades of green, and spheres represent the center and RMSD of each cluster.
