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. 2011 Feb 23;134(8):085103. doi: 10.1063/1.3544209

Figure 8.

Figure 8

(a) Free energy of the collective variables (G) along the MFEPs (red ×........), G1c; (green ×........), G2c; (blue ×........), G3c; (green - - -), G2f; (blue - - -), G3f; (green •—), G2fr; (blue •—), G3fr. (b) Comparison of the FE G for simulations G2f∕G2fr∕G2f10 and G3f∕G3fr∕G3f10 computed using different methods (see text). (Green ––), G2fr; (blue ––), G3fr. Umbrella integration (corrected gradients with low force constants). (Green - - -), G2f10; (blue - - -), G3f10. Simple trapezoidal integration (uncorrected gradients with high force constants). (Green − · −), G2fr; (Blue − · −), G3fr. Simple trapezoidal integration (uncorrected gradients with low force constants).