I am a novice in molecular dynamics. I would like to calculate the binding (free) energy of a series of molecules in a particular ionic liquid. I have planned to parameterize both the solvent and solute molecule and then put a single solute molecule in the solvent molecule box. Then further processes (which I actually have no clear idea) for calculating binding (free) energy can be done. I will be highly thankful if you help me by providing responses of my following queries.
1. Is this approach is correct or not?
2. If somebody has better idea to perform this calculation please let me know.
3. Please provide me some details stepwise how to perform the total calculation.
4. Which software packages and force-field is good for this type of calculations?
Your help will be highly appreciated.
Thanks & Regards
Debasish