分子動力學的例子 簡單系統中的模擬: deposition of one copper (Cu) atom on a cold crystal of copper (Miller index (001) surface). Each circle represents the position of one atom. The kinetic energy of the atom approaching from the top is redistributed among the other atoms, so instead of bouncing off it remains attached due to attractive forces between the atoms.Molecular dynamics simulations are often used to study biophysical systems. Depicted here is a 100 ps simulation of water.A simplified description of the standard molecular dynamics simulation algorithm, when a predictor-corrector-type integrator is used. The forces may come either from classical interatomic potentials (described mathematically as ) or quantum mechanical (described mathematically as ) methods. Large differences exist between different integrators; some do not have exactly the same highest-order terms as indicated in the flow chart, many also use higher-order time derivatives, and some use both the current and prior time step in variable-time step schemes.
Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals, Tuckerman et al, The Journal of Chemical Physics, 99, 2796(1993) http://dx.doi.org/10.1063/1.465188
