We present a new extended phase space method for constant temperature (canonical ensemble) molecular dynamics. Our starting point is the Hamiltonian introduced by Nosé to generate trajectories corresponding to configurations in the canonical ensemble. Using a Poincaré time-transformation, we constru
✦ LIBER ✦
Manifold Correction Method for the Nosé–Hoover and Nosé–Poincaré Molecular Dynamics Simulations
✍ Scribed by Okumura, Hisashi; Itoh, Satoru G.; Ito, Atsushi M.; Nakamura, Hiroaki; Fukushima, Toshio
- Book ID
- 125953316
- Publisher
- Institute of Pure and Applied Physics
- Year
- 2014
- Tongue
- English
- Weight
- 647 KB
- Volume
- 83
- Category
- Article
- ISSN
- 0031-9015
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Nosé-Hoover (NH) thermostat methods incorporated with molecular dynamics (MD) simulation have been widely used to simulate the instantaneous system temperature and feedback energy in a canonical ensemble. The method simply relates the kinetic energy to the system temperature via the particles' momen
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