Natural SciencesChemistryPhysicsComputational ChemistryComputational PhysicsMolecular PhysicsComputational DynamicsMolecular DynamicsMolecular ModelingMolecular SimulationMolecular ThermodynamicsReaction DynamicsFinite Difference ModelingFinite Difference SimulationNon-equilibrium Molecular DynamicsQuantum Molecular DynamicsStatistical Ensembles
The principle of molecular dynamics, the progress in related finite difference technique and interatomic potentiak, the choice of initial and boundary conditions, the realization and control of equilibrium ensembles, the extraction of useful information, and the special use of molecular dynamics and its combination with other computational methods are summarized. Some directions of further researches on of molecular dynamics simulation are pointed out.