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. 2019 Mar 4;151(3):279–281. doi: 10.1085/jgp.201812315

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© 2019 Robertson

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Figure 2. — Enhanced sampling by metadynamics and ensemble biasing. (A) A hypothetical initial distance distribution of two atoms in a crystal structure that are confined in a local energy well. (B) A target distribution for uniform sampling of all distances. (C) Metadynamics uses repulsive Gaussian energy potentials to bias the sampling to converge to the target distribution. (D) In EBMetaD, the target distribution is nonuniform and can be an experimental distance distribution, such as one measured using PELDOR.