TY - JOUR
T1 - The Nosé-Poincaré Method for Constant Temperature Molecular Dynamics
AU - Bond, Stephen D.
AU - Leimkuhler, Benedict J.
AU - Laird, Brian B.
PY - 1999/5/1
Y1 - 1999/5/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0001471515&partnerID=8YFLogxK
U2 - 10.1006/jcph.1998.6171
DO - 10.1006/jcph.1998.6171
M3 - Article
AN - SCOPUS:0001471515
SN - 0021-9991
VL - 151
SP - 114
EP - 134
JO - Journal of Computational Physics
JF - Journal of Computational Physics
IS - 1
ER -