Thermostatted molecular dynamics: How to avoid the Toda demon hidden in Nose-Hoover dynamics

Journal Article · Fri Sep 01 00:00:00 EDT 1995 · Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics

DOI:https://doi.org/10.1103/PhysRevE.52.2338· OSTI ID:115985

Holian, B L; Voter, A F ^[1]; Ravelo, R ^[2]

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1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
2. Department of Physics, University of Texas, El Paso, Texas 79968 (United States)

The Nose-Hoover thermostat, which is often used in the hope of modifying molecular dynamics trajectories in order to achieve canonical-ensemble averages, has hidden in it a Toda ``demon,`` which can give rise to unwanted, noncanonical undulations in the instantaneous kinetic temperature. We show how these long-lived oscillations arise from insufficient coupling of the thermostat to the atoms, and give straightforward, practical procedures for avoiding this weak-coupling pathology in isothermal molecular dynamics simulations.

• OSTI ID: 115985
• Journal Information: Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, Vol. 52, Issue 3; Other Information: PBD: Sep 1995
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
STATISTICAL MECHANICS
CALCULATION METHODS
THERMOSTATS
COMPUTERIZED SIMULATION
DEGREES OF FREEDOM
COUPLING
OSCILLATIONS
CORRELATION FUNCTIONS