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. Author manuscript; available in PMC: 2017 Aug 3.
Published in final edited form as: J Chem Theory Comput. 2017 May 17;13(6):2418–2429. doi: 10.1021/acs.jctc.7b00059

Figure 7.

Figure 7

Reduced χfree2 goodness-of-fit of identified ensembles vs sampling time for aMD (blue) and cMD (green) simulations of (a) non-native K63, (b) native K63, (c) non-native K48, and (d) native K48 linkages. Remaining systems can be found in Figure S11. In the systems presented above, the aMD simulations are the quickest to escape poor initial models, as shown by the more rapid initial decrease in χfree2 in comparison to the cMD models.