Dinâmica molecular no ensemble canônico

Abstract

The Molecular Dynamics (MD) method is one of the main computational methods for simulation of physical systems. As its name suggests, the method of MD is based on analysis of the dynamics of molecules,for this, we calculate the equations of motion of the constituent particles of the physical system through numerical integration. This technique has been used prolonged to treat microcanonical ensembles (constant energy), however, experimentally, it is more common the temperature control of system. Therefore, the main objective of this work is better understand and expose a unified method of DM in canonical ensemble (constant temperature) based on the Nosé’s article [1].