MC3 lipid CpHMD parametrization test (dV/dl coefficients, after Boltzmann reweighting)

Validation of the constant pH MD (lambda dynamics) parametrization of a single ionizable DLin-MC3-DMA (MC3) lipid in TIP3P water with 0.15 M NaCl and 3 buffer particles. 10 replicas of 100 ns were run at pH 9.47 (equal to the reference pKa) using the dV/dl coefficients refitted after Boltzmann reweighting. Built with phbuilder, following its parametrization tutorial (Fig. S19 of the paper). Part of the study 'When lipids embrace RNA: pH-driven dynamics and mechanisms of LNP-mediated siRNA delivery'.