I have read ref about MD simulation of interactions between small molecules (drugs) and DNA. I am really a green hand in MD simulation, and don't know how to chose a software. Is AMBER my best choice?
I am not sure of what you are talking on. If you have AMBER Commercial version, it's very good, if not you can even try out with GROMACS open source with AMBER Force field
Nucleic acids are mostly simulated using the AMBER suite. It has several very neatly designed force fields for these types of simulations. CPPTraj offers a wide range of different possibilities to extract information