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. Author manuscript; available in PMC: 2021 Oct 5.
Published in final edited form as: J Chem Inf Model. 2021 Sep 15;61(9):4145–4151. doi: 10.1021/acs.jcim.1c00747

Figure 3.

Figure 3.

Mean unsigned energy differences between the unified and split protocols for the AMBER-TI simulations with (A) 1-fs, (B) 2-fs, and (C) 4-fs timesteps. The X-axis is the number of independent runs that are considered for the comparison. The x mark represents the average value of each comparison. All the outliers are not shown in the box and whisker plots. (D) Correlation between ΔΔGbind from the unified and split protocols. ΔΔGbind calculations with 1-fs, 2-fs, and 4-fs timesteps are in blue, black, and red, respectively.