Fig. 3: Metrics of convergence in 3CLpro.
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 PCs for several simulation times. c Cluster cumulative population (left) and time-distribution (right). d Residue root-mean square fluctuations for several simulation times.
