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Figure 5
Difference between analytic and numerical derivatives (y axis) upon moving a solvent water atom through bulk solution (x axis). (a) The solid lines show the derivatives and finite differences calculated using either the polynomial model (green) or the Gaussian model (red) and a Δ (18)[link] of 1.0 × 10−4 Å. The solid green and red lines overlap and thus only the green line is visible. Dashed lines represent the differences if the derivatives with respect to bulk solvent are not included in the total. (b) Derivatives calculated by finite differences using the binary model, with solvent-model updates performed at every step and a Δ of 0.01 Å.

Journal logoBIOLOGICAL
ISSN: 1399-0047
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