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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 9.

Figure 9

The free energy profile of C-C rotation of butane. Similar to Figure 5, the upper left panel shows the results from all methods with 25 windows (15-degree spacing). Other panels show the results from individual methods with different numbers of windows: 7 (red), 13 (blue), and 25 (black) windows. While all methods converge with 25 windows (MBAR and UI have some deviation due to lack of periodic constraint), both WHAM and MBAR fail to converge with 7 windows. UI and VFEP, both with spline (MLE-S) and rational interpolation (MLE-R) functions still give good results for 7 windows.