QMMM and TIPnP docs/tutorials
Better late than never, documentation on the QM/MM calculator(s).
Also, due to this, tried to add a water box equilibration-tutorial as well. But @jensj am I correct in gathering you've removed the set_tip3p_charges()
, and they're now set automatically?
Actual tutorial content could still need expansion, not sure which test problems are small enough so they make sense though. It's a start though :)
Still need to make a tutorial for the SimpleQMMM calculator as well.