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Variation of the free-energy gaps (ΔF) between level 0 and 1 (solid lines and filled circles) and levels 1 and 2 (dashed lines and filled diamonds) in optimization of the UNRES force field starting from the F2 force field of ref 31. The gaps at the temperatures included in the target function (eq 25) are shown as filled symbols and the temperatures are marked with thin dotted vertical lines, (a) Initial gaps, (b) gaps after iteration 1, (c) gaps after iteration 2.
