Molecular dynamics (MD) refers to a family of computational methods aimed at simulating macroscopic behavior (thermodynamic or hydrodynamic) through the numerical integration of the classical equations of motion of a microscopic many-body system....

Molecular dynamics (MD) is a form of computer simulation wherein atoms and molecules are allowed to interact for a period of time under known laws of physics, giving a view of the motion of the atoms. Because molecular systems generally consist of a...