A protocol for supramolecular computational chemistry

For overall stability the free energy of the complex must be more negative that that of the sum of the components. Most computational packages are able to calculate AH rather than AG but, as the number of molecules in the complex is likely to be less than that of the components, the AS (difference in entropy) term 

For more complicated systems, such as multicomponent supramolecules and biomolecules, it may be more appropriate to quote the relative difference in steric energy as a measure of stability. This can be quickly calculated by molecular mechanics methods. 

---