14:10
@orthocresol The hydrogen bonding in the solvent is definitely all part of the stability question, though... right?
I guess... yeah, if you're trying to use single-point DFT energies for your comparison, then the particular configurations the solvent molecules take for a given solute conformation may well swamp things.
IANA expert on this, but if you want solvent hydrogen bonding in the mix you have to use explicit solvent molecules, no way around it.
But then the best way to get these energies is probably by averaging over full MD runs.
Might have to add some constraints/penalty functions to make sure your solute stays in the conformation of interest, though, and that you're only sampling evolution of the solvent molecules.
Optimi(s|z)ing optimi(s|z)ing
Optimi(s|z)ing optimi(s|z)ing