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Section: Application Domains

Molecular Dynamics

In classical molecular dynamics, the equations describe the evolution of atoms or molecules under the action of forces deriving from several interaction potentials. These potentials may be short-range or long-range and are treated differently in most molecular simulation codes. In fact, long-range potentials are computed at only a fraction of the number of steps. By doing so, one replaces the vector field by an approximate one and alternates steps with the exact field and steps with the approximate one. Although such methods have been known and used with success for years, very little is known on how the “space" approximation (of the vector field) and the time discretization should be combined in order to optimize the convergence. Also, the fraction of steps where the exact field is used for the computation is mainly determined by heuristic reasons and a more precise analysis seems necessary. Finally, let us mention that similar questions arise when dealing with constrained differential equations, which are a by-product of many simplified models in molecular dynamics (this is the case for instance if one replaces the highly-oscillatory components by constraints).