Question

Why molecular dynamics and simulation is important?

Answer 1

Molecular dynamics says how a system evolves with time. It is a statistical phenomenon. We do not know from beforehand how the system will behave, but by seeing some past and current behavior of the particles (molecules) of the system, we can predict how the system will behave in future. For this we use a few equations containing time dependent partial derivatives, like Newton's 2nd law of motion.

Now, to visualize  this behavior of the system, we write programs accordingly and use a graphical interface to see moving images of the particles. This is called simulation. Since we are simulating the behavior of molecules -- molecular dynamics, we call it molecular dynamics simulation.

Hence the need for molecular dynamics and simulation.