Molecular dynamics Nose-Hoover method

S. Nose, An Extension of the Canonical Ensemble Molecular Dynamics Method, Mol. Phys. 57 (1986) 187-191 S. Nose, A Unified Formulation of the Constant Temperature Molecular Dynamics Methods, J. Chem. Phys. 81 (1984) 511-519 D. J. Evans and B. L. Holian, The Nose-Hoover Thermostat, J. Chem. Phys. 83 (1985) 4069-4074 B. L. Holian, A. F. Voter and R. Ravelo, Thermostatted Molecular Dynamics How to avoid the Toda Demon Hidden in Nose-Hoover Dynamics, Phys. Rev. E 52 (1995), 2338-2347 Luis F. Rull, J.J. Morales and F. Cuadros, Isothermal Molecular-Dynamics Calculations, Phys. Rev. B 32 (1985) 6050-6052. 

S. Nose (1984) A unified formulation of the constant temperature molecular dynamics methods. J. Ghem. Phys, 81, pp. 511-519 W.G. Hoover (1985) Canonical dynamics Equilibrium phase-space distributions , Phys. Rev. A, 31, pp. 1695-1697... 

For the canonical dynamics simulation, the temperature (T) is held constant by coupling to a thermal bath. Nose (61) and Hoover (62) suggested different methods of thermal coupling for canonical dynamics. Canonical dynamics using Hoover s heat bath gives the trajectory of particles in real time, while the molecular dynamics based on Nose s bath does not give the trajectory of particles in real time due to its time scaling method. Therefore, for a real-time evaluation of the system, Hoover s heat bath should be used for the canonical MD. 

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