regarding bead selection in the Martini 3 force field

[zhangtrzhangtr]

Is it reasonable to use two TX4e beads and one TC5 bead to construct a model for a benzene ring substituted with two fluorine atoms when initially establishing the model ? Thank you for your help.

[ricalessandri]

@zhangtrzhangtr I think so, even though the X4e beads have not been extensively validated. We had only a few examples in our "training" set during Martini 3 parametrization, and I think exclusively molecules containing only one such bead. Nevertheless, that'd be my first guess. So, similarly to my answer on #55, I recommend to get your hands on the exp. logP data for 1-2-difluorobenzene (this time it should be in this paper https://www.sciencedirect.com/science/article/abs/pii/037842749503356P), compute logP for the TC5-TX4e-TX4e CG model, and compare to make sure the bead type choice is appropriate.