Molecular dynamics (MD) is the solution of the classical equations of motion for atoms and molecules to obtain time evolution of a system. Since this is many-particle problem, one must use numerical methods and computers (often a parallel supercomputer) to solve it.
MD simulation is a powerful technique to look at time evolution of a system in atomistic details. However, the system must be provided with a set of parameters (often derived empirically from experimental observations or ab-initio calculations) for some mathematical functions that describe the molecular behaviour in the system. Collectively, these sets of mathematical functions are called the force field of the molecular system.
Since one must be able to track the fastest motion of the molecular system such as the vibrational modes of atoms, the timescale of interest are usually confine to the order of nano-seconds.