Reversible measure-preserving integrators for non-Hamiltonian systems.
We present a systematic method for deriving reversible measure-preserving integrators for non-Hamiltonian systems such as the Nosé-Hoover thermostat and generalized Gaussian moment thermostat (GGMT). Our approach exploits the (non-Poisson) bracket structure underlying the thermostat equations of motion. Numerical implementation for the GGMT system shows that our algorithm accurately conserves the thermostat energy function. We also study position and momentum distribution functions obtained using our integrator.
Ezra
Gregory S
GS
Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University, Ithaca, NY 14853, USA. gse1@cornell.edu