Association Energy

To investigate the interaction between two separated molecules which are being interacted each other, we could compute the binding energy easily by using following equation. Supposed that molecule A and B are named as representative molecule.

E_bind = E(A & B) - E(A) - E(B)

where E(A & B), E(A), and E(B) are total energy of complex molecule, isolated molecule A, and isolated molecule B respectively. One can use this equation to compare binding energy which refers to stability of interaction between these two molecule