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. Author manuscript; available in PMC: 2014 Jan 8.
Published in final edited form as: J Chem Theory Comput. 2012 Dec 12;9(1):153–164. doi: 10.1021/ct300703z

Figure 7.

Figure 7

The QM/MM free energy profile results for an abasic RNA dinucleotide (Figure 1). Similar to Figure 5, the upper left panel shows the results from all methods with 24 windows. Other panels show the results from individual methods with different numbers of windows: 4 (red), 7 (blue), and 24 (black) windows. While all methods converge with 24 windows, both WHAM and MBAR fail to converge with 4 windows. UI and VFEP, both with spline (MLE-S) and rational interpolation (MLE-R) functions still gives good results for 4 windows.