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. Author manuscript; available in PMC: 2014 Apr 9.
Published in final edited form as: J Chem Theory Comput. 2013 Aug 2;9(9):4140–4154. doi: 10.1021/ct400469w

Figure 4. Minimum free-energy profile for the isomerization of the alanine dipeptide, and per-atom decomposition.

Figure 4

(A) Molecular structure of the alanine dipeptide, indicating the atom names used in the text. (B) Total free-energy profile along the converged string (black line), and per-atom decomposition (colored lines). The first image corresponds to the C7eq state and the last one corresponds to the C7ax state. The statistical error on the total free-energy profile, obtained from averaging the last 30 iterations of the string after convergence, is less than 1 kJoule/mol on average and less then 0.2 kJoule/mol on average for each atomic contribution (not shown). A more detailed figure with the associated error bars can be found in the Supporting Information.