Large-scale simulations of many-particle systems.

The simulation of liquids is one of the first applications ever performed on a computer. The basic idea is to model the interaction between the particles in a simulation cell
at an atomic level, and from there calculate for instance the motion of the individual particles by numerical solution of the equations of classical mechanics, as is done in the Molecular Dynamics (MD) simulation technique. It is also possible to generate conformations of particles based on macroscopic parameters such as pressure, volume and density, and sample properties of these conformations, as is done in the Monte
Carlo (MC) simulation technique. ...

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Summary

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