Fig. 5. Hydrogen bond length distributions for αBChl–Trp45 and βBChl–Tyr44 of HL–LH2 and for αBChl–Tyr41 of LL–LH2 along the MD compared with the results from the full optimization from previous work (black sticks)25 and from the present constrained optimization (colored sticks) of the BChls. We reported the distribution from the whole MD (18 000 frames) as a black dashed line and from the 50 frames selected for excitonic calculations as a colored line.
