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. Author manuscript; available in PMC: 2014 Oct 24.
Published in final edited form as: J Phys Chem B. 2013 Aug 7;117(42):10.1021/jp401911h. doi: 10.1021/jp401911h

Figure 1.

Figure 1

Top: Typical short trajectory of alanine dipeptide plotted as a function of the two dihedral angles and the first two DCs (inset). The configurations are colored according to the time they are visited. The initial point of the simulation is denoted by a red circle. The frontier point is denoted by a red cross. Bottom: Free energy of alanine dipeptide as a function of the dihedral angle ψ. Equilibrium MD results are shown in red; umbrella sampling with reweighting in blue; and umbrella sampling without reweighting in black.