Parrinello-Rahman barostat

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Parrinello-Rahman barostat

The Parrinello-Rahman barostat is a method commonly used in molecular simulation to maintain constant pressure in a system. It is based on adjusting the volume of the system to control the internal pressure.

The Parrinello-Rahman barostat algorithm is based on a constrained molecular dynamics approach, which uses a constraint matrix to anisotropically adjust the volume of the system. This means that the dimensions of each direction can be modified independently according to the desired pressures.

The Parrinello-Rahman barostat makes it possible to simulate systems under constant pressure conditions, which is essential for studying phase transitions, elastic properties of materials, molecular interactions under pressure, and so on. By controlling the volume of the system in each direction independently, this method offers great flexibility for reproducing specific pressure conditions in molecular simulations.

[1] [2]. [3].

Monte Carlo implementation[edit]

[4] [5]