Extended Data Fig. 1: Trialanine conformational equilibrium. | Nature Computational Science

Extended Data Fig. 1: Trialanine conformational equilibrium.

From: Learning the committor without collective variables

Extended Data Fig. 1

Projection of learned committor q onto (ϕ1, ϕ3) (A), (ϕ1, ϕ2) (C) and (ϕ2, ϕ3) (D) space, from atomic coordinates of a biased trajectory of trialanine. Relative node sensitivity computed for a short biased simulation of 15 ns and a representation of the trialanine molecule where carbon atoms are represented in cyan, oxygen in red, nitrogen in blue and hydrogen in white (B).

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