4. Interpretation of results

A molecular dynamics code provides the following simple results at each instant t: position, velocity, acceleration, force, kinetic energy and potential energy (calculated to evaluate the forces experienced by the atoms). Velocity and position are calculated by integrating Newton's equation. Atoms' kinetic energy is calculated from their velocity. All properties can be obtained from statistical processing of these results, either during the simulation itself, or from further processing. For a large number of particles and a large number of time steps, a compromise must be found between :

• CPU time required for simulation and post-processing of results ;

• the memory space required to store results.

Statistical calculations provide :

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