barostat
A barostat is a device or algorithm that maintains or regulates pressure within a system. In experimental settings, a barostat typically controls the pressure of a sample by adjusting the volume of the surrounding chamber—often via a piston or by managing a connected gas reservoir—to match a target pressure.
In computational science, a barostat refers to an algorithm that allows the simulation box to fluctuate in
Common barostat algorithms include:
- Berendsen barostat, a simple weak-coupling method used mainly for rapid equilibration, which does not generate correct
- Parrinello-Rahman barostat, an extended-Lagrangian approach that allows anisotropic fluctuations and is suitable for solids and phase
- Martyna-Tuckerman-Tobias-Keffer (MTTK) barostat, a rigorous method often combined with Nosé-Hoover thermostats to provide proper NPT sampling.
- Monte Carlo barostats, which adjust volume through Metropolis criteria rather than through dynamical equations.
Barostats are essential for studying materials, liquids, and biomolecular systems under pressure, enabling analysis of properties