### Resumé

Originalsprog | Engelsk |
---|---|

Tidsskrift | Journal of Chemical Physics |

Vol/bind | 137 |

Udgave nummer | 24 |

Sider (fra-til) | 244101-1 til 244101-10 |

Antal sider | 10 |

ISSN | 0021-9606 |

DOI | |

Status | Udgivet - 2012 |

### Citer dette

*Journal of Chemical Physics*,

*137*(24), 244101-1 til 244101-10. https://doi.org/10.1063/1.4768957

}

*Journal of Chemical Physics*, bind 137, nr. 24, s. 244101-1 til 244101-10. https://doi.org/10.1063/1.4768957

**NVU dynamics. III. Simulating molecules at constant potential energy.** / Ingebrigtsen, Trond; Dyre, J. C.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

TY - JOUR

T1 - NVU dynamics. III. Simulating molecules at constant potential energy

AU - Ingebrigtsen, Trond

AU - Dyre, J. C.

PY - 2012

Y1 - 2012

N2 - This is the final paper in a series that introduces geodesic molecular dynamics at constant potential energy. This dynamics is entitled NVU dynamics in analogy to standard energy-conserving Newtonian NVE dynamics. In the first two papers [T. S. Ingebrigtsen, S. Toxvaerd, O. J. Heilmann, T. B. Schrøder, and J. C. Dyre, J. Chem. Phys. 135, 104101 (2011)10.1063/1.3623585 ; T. S. Ingebrigtsen, S. Toxvaerd, T. B. Schrøder, and J. C. Dyre, J. Chem. Phys. 135, 104102 (2011)10.1063/1.3623586] , a numerical algorithm for simulating geodesic motion of atomic systems was developed and tested against standard algorithms. The conclusion was that the NVU algorithm has the same desirable properties as the Verlet algorithm for Newtonian NVE dynamics, i.e., it is time-reversible and symplectic. Additionally, it was concluded that NVU dynamics becomes equivalent to NVE dynamics in the thermodynamic limit. In this paper, the NVU algorithm for atomic systems is extended to be able to simulate the geodesic motion of molecules at constant potential energy. We derive an algorithm for simulating rigid bonds and test this algorithm on three different systems: an asymmetric dumbbell model, Lewis-Wahnström o-terphenyl (OTP) and rigid SPC/E water. The rigid bonds introduce additional constraints beyond that of constant potential energy for atomic systems. The rigid-bond NVU algorithm conserves potential energy, bond lengths, and step length for indefinitely long runs. The quantities probed in simulations give results identical to those of Nosé-Hoover NVT dynamics. Since Nosé-Hoover NVT dynamics is known to give results equivalent to those of NVE dynamics, the latter results show that NVU dynamics becomes equivalent to NVE dynamics in the thermodynamic limit also for molecular systems.

AB - This is the final paper in a series that introduces geodesic molecular dynamics at constant potential energy. This dynamics is entitled NVU dynamics in analogy to standard energy-conserving Newtonian NVE dynamics. In the first two papers [T. S. Ingebrigtsen, S. Toxvaerd, O. J. Heilmann, T. B. Schrøder, and J. C. Dyre, J. Chem. Phys. 135, 104101 (2011)10.1063/1.3623585 ; T. S. Ingebrigtsen, S. Toxvaerd, T. B. Schrøder, and J. C. Dyre, J. Chem. Phys. 135, 104102 (2011)10.1063/1.3623586] , a numerical algorithm for simulating geodesic motion of atomic systems was developed and tested against standard algorithms. The conclusion was that the NVU algorithm has the same desirable properties as the Verlet algorithm for Newtonian NVE dynamics, i.e., it is time-reversible and symplectic. Additionally, it was concluded that NVU dynamics becomes equivalent to NVE dynamics in the thermodynamic limit. In this paper, the NVU algorithm for atomic systems is extended to be able to simulate the geodesic motion of molecules at constant potential energy. We derive an algorithm for simulating rigid bonds and test this algorithm on three different systems: an asymmetric dumbbell model, Lewis-Wahnström o-terphenyl (OTP) and rigid SPC/E water. The rigid bonds introduce additional constraints beyond that of constant potential energy for atomic systems. The rigid-bond NVU algorithm conserves potential energy, bond lengths, and step length for indefinitely long runs. The quantities probed in simulations give results identical to those of Nosé-Hoover NVT dynamics. Since Nosé-Hoover NVT dynamics is known to give results equivalent to those of NVE dynamics, the latter results show that NVU dynamics becomes equivalent to NVE dynamics in the thermodynamic limit also for molecular systems.

U2 - 10.1063/1.4768957

DO - 10.1063/1.4768957

M3 - Journal article

VL - 137

SP - 244101-1 til 244101-10

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 24

ER -