Anyone who has used agencies to perform electrolyte kinetic simulations knows that calculating the molecular dynamics (MD) of an electrolyte typically costs several times more than calculating binding energy, electrostatic potential, adsorption energy, and other parameters.

Many people think that MD simulation is simply running a testing software program—you input molecules, click "Run," and get the graph. However, in reality, there's a lot of preparatory work required before "Running." How much work is involved, what data needs to be prepared before hiring someone to perform the calculation, and what results can you get afterward? This article will provide a detailed explanation.