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The Nosé–Poincaré Method for Constant Temperature Molecular Dynamics

✍ Scribed by Stephen D Bond; Benedict J Leimkuhler; Brian B Laird

Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
154 KB
Volume
151
Category
Article
ISSN
0021-9991

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✦ Synopsis

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 construct a Hamiltonian system with the correct intrinsic timescale and show that it generates trajectories in the canonical ensemble. Our approach corrects a serious deficiency of the standard change of variables (Nosé-Hoover dynamics), which yields a time-reversible system but simultaneously destroys the Hamiltonian structure. A symplectic discretization method is presented for solving the Nosé-Poincaré equations. The method is explicit and preserves the time-reversal symmetry. In numerical experiments, it is shown that the new method exhibits enhanced stability when the temperature fluctuation is large. Extensions are presented for Nosé chains, holonomic constraints, and rigid bodies.

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