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. Author manuscript; available in PMC: 2022 Jul 20.
Published in final edited form as: J Chem Theory Comput. 2022 Apr 6;18(5):3231–3238. doi: 10.1021/acs.jctc.2c00058

FIG. 2: Flowchart illustrates our protocol for SPIB-based enhanced sampling.

FIG. 2:

Starting with short unbiased MD trajectories, SPIB is employed to learn an optimal RC which to enhance the sampling of rare events. Well-tempered metadynamics24 was the enhanced sampling method employed in this work.