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. 2016 Feb 29;113(11):2839–2844. doi: 10.1073/pnas.1600917113

Fig. 3.

Fig. 3.

A and B show trajectories obtained from metadynamics biasing the trial CV and the optimized CV, respectively. The first 20 ns of the trajectory shown in A was used to generate the optimized CV for B. A very pronounced improvement in the enhancement of sampling can be seen with the optimized CV.