Explicit Symplectic Integrators of Molecular Dynamics Algorithms for Rigid-Body Molecules in the Canonical, Isothermal-Isobaric, and Related Ensembles
| dc.creator | Okumura, Hisashi | |
| dc.creator | Itoh, Satoru G. | |
| dc.creator | Okamoto, Yuko | |
| dc.date | 2006-10-13 | |
| dc.date.accessioned | 2026-07-07T07:27:30Z | |
| dc.date.available | 2026-07-07T07:27:30Z | |
| dc.description | We propose explicit symplectic integrators of molecular dynamics (MD) algorithms for rigid-body molecules in the canonical and isothermal-isobaric ensembles. We 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, we can perform a MD simulation more stably than by conventional nonsymplectic algorithms. We applied this algorithm to a TIP3P pure water system at 300 K and compared the time evolution of the Hamiltonian with those by the nonsymplectic algorithms. We found that the Hamiltonian was conserved well by the symplectic algorithm even for a time step of 4 fs. This time step is longer than typical values of 0.5-2 fs which are used by the conventional nonsymplectic algorithms. | |
| dc.description | 23 pages, (Revtex4), 4 figures | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0610382 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0610382 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/117399 | |
| dc.subject | Statistical Mechanics | |
| dc.title | Explicit Symplectic Integrators of Molecular Dynamics Algorithms for Rigid-Body Molecules in the Canonical, Isothermal-Isobaric, and Related Ensembles | |
| dc.type | text |