Skip to main content
. 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 2.

Figure 2

The free energy profiles calculated with different methods for the Na+:Cl− pair from a 21-window umbrella sampling simulation with a weak biasing potential of 5 kcal/mol-Å2. The upper left panel shows the results from all methods with 21 windows. Other panels show the results from individual methods with different numbers of windows: 6 (red), 11 (blue), and 21 (black) windows. While all methods converge with 21 windows and give similar results with 11 or even 6 windows, UI yields an incorrect free energy profile as expected.