I am currently investigating reproduction of solubility using a variety of methods. I have carried out free energy simulations using the bulk crystal structure and a range of solution concentrations. A range of solubility has been determined from direct coexistence simulations of a slab exposed to sub- or supersaturated solution. The free energy and DC methods don’t agree with each other for some reason and I want to know whether the crystal structure is subtly distorted in slab form exposed to solution, increasing its free energy and therefore solubility.