Molecular Dynamics - chapter 3: Periodic Boundary Conditions, Temperature and Pressure

Описание к видео Molecular Dynamics - chapter 3: Periodic Boundary Conditions, Temperature and Pressure

We explain how periodic boundary conditions are applied to molecular dynamics simulations in order to mimic the behaviour of macroscopic systems. We pay special attention to the computation of the long-range electrostatic interactions by introducing the Ewald summation method in a simple way. Thermostats and barostats aimed to control the temperature and pressure are shortly described.

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