Fig. 2: Metrics of convergence in PGK.
From: Convergence and equilibrium in molecular dynamics simulations
a Cumulative overlap of first 3 three ANM modes, in terms of MD PCs, for several simulation times. b Frequency distribution of selected PC for several simulation times. c Cluster cumulative population (left) and cluster time-distribution (right). The main graph on the right shows clusters of the entire 30 μs simulation, while the inset considered only the last 17 μs of it, showing a sub-structure of cluster 0 from the main graph. d Residue root-mean square fluctuations for several simulation times.
