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. Author manuscript; available in PMC: 2022 Feb 9.
Published in final edited form as: J Chem Theory Comput. 2022 Jan 19;18(2):638–649. doi: 10.1021/acs.jctc.1c01154

Figure 8.

Figure 8.

Workflow for constructing an haMSM from trajectories. First, the atomistic trajectories are featurized and discretized. The flux matrix is then computed by computing fluxes between discrete states. The flux matrix is row-normalized into a transition matrix. Estimates of steady-state populations and rate constants are obtained from the analysis of the transition matrix.51