Finding Semirigid Domains in Biomolecules by Clustering Pair-Distance Variations

Figure 9

Time dependence of total variation, computed for subsets of a trajectory. Averaged STDDV (whole matrix 𝐒_𝑖𝑗, example shown for B4402) computed for 50 subsets of trajectory, of 5 ns each. Straight lines have been fitted through time ranges 0–130 ns and 70–250 ns to illustrate a necessary discrimination between initial and ergodic phase of simulation.