The paper by Berendsen et al. (1984) introduces a method for coupling molecular dynamics (MD) simulations to an external bath, allowing for the study of systems at constant temperature and pressure. The method is designed to minimize local disturbances while achieving the desired global coupling, making it suitable for both equilibrium and nonequilibrium simulations. The authors derive the equations of motion for temperature and pressure coupling, which involve stochastic and friction terms. They demonstrate that the method can be easily extended to polyatomic molecules and systems with internal constraints. The influence of coupling time constants on static and dynamic properties of liquid water is evaluated, showing that while short coupling time constants can introduce significant fluctuations, average thermodynamic quantities remain stable for time constants above 0.1 ps. The method is found to be reliable and numerically stable, making it useful for a wide range of applications, including nonequilibrium molecular dynamics (NEMD) and simulations of complex biological systems.The paper by Berendsen et al. (1984) introduces a method for coupling molecular dynamics (MD) simulations to an external bath, allowing for the study of systems at constant temperature and pressure. The method is designed to minimize local disturbances while achieving the desired global coupling, making it suitable for both equilibrium and nonequilibrium simulations. The authors derive the equations of motion for temperature and pressure coupling, which involve stochastic and friction terms. They demonstrate that the method can be easily extended to polyatomic molecules and systems with internal constraints. The influence of coupling time constants on static and dynamic properties of liquid water is evaluated, showing that while short coupling time constants can introduce significant fluctuations, average thermodynamic quantities remain stable for time constants above 0.1 ps. The method is found to be reliable and numerically stable, making it useful for a wide range of applications, including nonequilibrium molecular dynamics (NEMD) and simulations of complex biological systems.