Editing Computational chemistry (section)

=== Molecular dynamics ===
{{Main article|Molecular dynamics}}

Molecular dynamics (MD) use either [[quantum mechanics]], [[molecular mechanics]] or a [[QM/MM|mixture of both]] to calculate forces which are then used to solve [[Newton's laws of motion]] to examine the time-dependent behavior of systems. The result of a molecular dynamics simulation is a trajectory that describes how the position and velocity of particles varies with time. The phase point of a system described by the positions and momenta of all its particles on a previous time point will determine the next phase point in time by integrating over Newton's laws of motion.<ref>{{Cite journal |last1=Hutter |first1=Jürg |last2=Iannuzzi |first2=Marcella |last3=Kühne |first3=Thomas D. |date=2024-01-01 |title=Ab Initio Molecular Dynamics: A Guide to Applications |url=https://www.sciencedirect.com/science/article/abs/pii/B9780128219782000969 |journal=Comprehensive Computational Chemistry |language=en-US |pages=493–517 |doi=10.1016/B978-0-12-821978-2.00096-9 |isbn=978-0-12-823256-9}}</ref>