Simple reversible molecular dynamics algorithms for Nosé–Hoover chain dynamics
✍ Scribed by Jang, Seogjoo; Voth, Gregory A.
- Book ID
- 120190656
- Publisher
- American Institute of Physics
- Year
- 1997
- Tongue
- English
- Weight
- 581 KB
- Volume
- 107
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.475247
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We review principles of non-Hamiltonian statistical mechanics and present a new set of equations and integration algorithm for isothermal-isobaric dynamics. The chief advantage of the present scheme is that it is somewhat simpler than previous methods. We perform numerical simulations to test the ac
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