How can I calculate the initial state energy? #1
Description
The article mentions a final state,the difference in free energy between a final state in which a rigid solute fully interacts with the solvent, an initial state, in which the rigid solute is fully decoupled from the solvent.
And the data in this repo can be used to calculate the final-state energy of each solute.
But How can I calculate the initial state energy of each solute when I try to calculate \Delta E_{solv}