@article{oai:nagoya.repo.nii.ac.jp:00026924,
author = {Okumura, Hisashi and Itoh, Satoru G. and Okamoto, Yuko},
issue = {8},
journal = {The Journal of Chemical Physics},
month = {Feb},
note = {The authors propose explicit symplectic integrators of molecular dynamics (MD) algorithms for rigid-body molecules in the canonical and isobaric-isothermal ensembles. They also present a symplectic algorithm in the constant normal pressure and lateral surface area ensemble and that combined with the Parrinello-Rahman algorithm. Employing the symplectic integrators for MD algorithms, there is a conserved quantity which is close to Hamiltonian. Therefore, they can perform a MD simulation more stably than by conventional nonsymplectic algorithms. They applied this algorithm to a TIP3P pure water system at 300K and compared the time evolution of the Hamiltonian with those by the nonsymplectic algorithms. They found that the Hamiltonian was conserved well by the symplectic algorithm even for a time step of 4fs. This time step is longer than typical values of 0.5–2fs which are used by the conventional nonsymplectic algorithms.},
title = {Explicit symplectic integrators of molecular dynamics algorithms for rigid-body molecules in the canonical, isobaric-isothermal, and related ensembles},
volume = {126},
year = {2007}
}