𝔖 Bobbio Scriptorium
✦   LIBER   ✦

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

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Simple algorithm for isothermal–isobaric
✍ Harry A. Stern 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 185 KB

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

Modified Nosé–Hoover thermostat for soli
✍ Wen-Hwa Chen; Chun-Hung Wu; Hsien-Chie Cheng 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 549 KB

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