A separated form of Nose dynamics for constant temperature and pressure simulation

We propose an alternative framework for constant temperature and pressure simulation of particle systems based on a reformulation of Nose's thermostat. By mapping Nose and Nose-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. (C) 2002 Elsevier Science B.V. All rights reserved.