WeTICA, a target-directed binless weighted-ensemble algorithm using TICA eigenvectors as collective variables, estimates protein unfolding times in the 3-40 µs range from tens of nanoseconds of cumulative simulation.
2) Cloning and merging are decided based on projections of the walkers on a lower dimensional CV space, where we calculate the Euclidean distance d!
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WeTICA: A directed search weighted ensemble based enhanced sampling method to estimate rare event kinetics in a reduced dimensional space
WeTICA, a target-directed binless weighted-ensemble algorithm using TICA eigenvectors as collective variables, estimates protein unfolding times in the 3-40 µs range from tens of nanoseconds of cumulative simulation.