A separated form of Nosé dynamics for constant temperature and pressure simulation Original Research Article

We propose an alternative framework for constant temperature and pressure simulation of particle systems based on a reformulation of Noséʹs thermostat. By mapping Nosé and Nosé–Andersen dynamics to a Hamiltonian formulation with a constant kinetic energy metric, the approach provides a more intuitive perspective on the nature of extended variable molecular dynamics and potentially simplifies the construction of symplectic methods.