The CCM Problem Description Assistant





Solvation systems entail individual molecules immersed in a fluid, represented either as a collection of discrete molecules (explicit solvation) or as a continuum medium (a collection of forces which approximate the collective effect of a large collection of solvent molecules on the solute molecule. One part of computational categorization entails a molecule size partitioning scheme identical to the gas phase system. The size of the desired solvation shell is also a consideration, however. For this, we have, as a rough guideline, chosen to call a system with 5 or fewer explicit solvent molecules "small", a system with between 5 and 30 to be medium, and greater than 30 to be large. If one wishes to use a continuum solvation model, however, computational complexity is independent of the solvation shell, and depends only on the size of the solute molecule and the specific choice of solvation model.