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. Author manuscript; available in PMC: 2022 Feb 25.
Published in final edited form as: J Phys Chem B. 2021 Oct 14;125(42):11637–11649. doi: 10.1021/acs.jpcb.1c06544

Figure 4:

Figure 4:

The potential of mean force (PMF), unbinding committor (qunbind), and unbinding reactive current (Junbind) projected on NPW1 and NPW4. The points marked by the star, circle, square, and triangle are the same as in Figure 3, with the unbound state outlined by the dashed white box. (A) The PMF, with contours spaced by 1kBT. (B) qunbind, with contours spaced by 0.1 and the qunbind = 0.5 surface marked in purple. Arrows showing PW1 (green) and PW4 (black) are overlaid. (C) Junbind binned into a 22 × 22 grid spanning from 0 to 100 in both NPW1 and NPW4. The results shown are smoothed with a Gaussian filter, using a kernel with standard deviation of 1 bin. Contours are the same as in (A) to aid in comparison.