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. Author manuscript; available in PMC: 2020 Dec 21.
Published in final edited form as: J Chem Inf Model. 2019 May 8;59(6):2952–2963. doi: 10.1021/acs.jcim.9b00217

Figure 3.

Figure 3.

Flat potential energy distribution of compound 8 for virtual states (v0 to v7) and reweighted canonical ensembles at T = 300, 700, and 1500 K. (a) in cyclohexane, (b) in chloroform and (c) in water. The exchange among virtual states for trajectories 1 to 3 out of 336 trajectories are shown for (d) in cyclohexane, (e) in chloroform and (f) in water. The following virtual state ranges were used: v0 = [0.0, 0.2], v1 = [0.1, 0.3], v2 = [0.2, 0.4], v3 = [0.3, 0.5], v4 = [0.4, 0.6], v5 = [0.5, 0.7], v6 = [0.6, 0.8], and v7 = [0.7, 1.0].