Figure 2.

(a) Functional form for the gHBfix-correction potential,²³ displayed as a function of the distance between a hydrogen and the corresponding acceptor. Color scale indicates corrections that could either support (blue) or disfavor (red) a hydrogen bond type. (b) In the present work, six possible acceptors and two possible donors are systematically considered, leading to a total of 12 trainable parameters. Numbers show the initial set of parameters (η parameters proposed in ref (23), also referred to as gHBfix19 parameters), expressed here as k_BTλ in kcal/mol. Parameters are colored in blue or red according to the same scale used in panel a.