Fig. 8: Analysis of λ state transition probabilities.
From: Fast free energy estimates from λ-dynamics with bias-updated Gibbs sampling
Normalized configuration energy distributions between adjacent λ states in two example LaDyBUGS perturbations: a c-Met group 1 cmet_9 → cmet_10 and b c-Met group 2 cmet_5 → cmet_13. Each colored line represents a distribution associated with a unique λ state progressing from λ = 0.0 on the left to λ = 1.0 on the right with Δλ steps of 0.1 (λ = {0.0, 0.1, 0.2, …, 0.9, 1.0}). c Normalized probabilities of transition distances between λ states sampled in all c-Met group 1 and c-Met group 2 LaDyBUGS simulations. The greater the degree of overlap between adjacent λ states, the more probable long-range λ transitions become. Additional transition probabilities can be found in Supplementary Table 3. Source data are provided as a Source Data file.
