Calculations simulating the motion of each atom in a molecular system at a fixed energy, fixed temperature, or with controlled temperature changes.
Computer simulation technique for many- body systems that relies on numerical solution of classical equations of motion for atoms or molecules and evaluates thermodynamic, kinetic, and structural properties as time averages.
The study of intramolecular conformations and molecular motions, using computational simulations.
the computation of the motion of atoms within a molecular system using molecular mechanics. This allows the study of structure and key properties like stability, diffusion, binding between molecules, and vibration.
Molecular dynamics (MD) is a form of computer simulation where atoms and molecules are allowed to interact for a period of time under known laws of physics. Because in general molecular systems consist of a large number of particles, it is impossible to find the properties of such complex systems analytically. MD simulation circumvents this problem by using numerical methods.
