### Abstract

A molecular dynamics version of the Gibbs ensemble simulation is presented. The mechanical and thermal balance between the two parts of the system are expressed by the usual Hoover-type of deterministic feedback via the equations of motion. In the case of the chemical equilibrium the usual stochastic Monte Carlo approach was used relying on the assumed ergodicity of the dynamical system.

Original language | English |
---|---|

Pages (from-to) | 21-25 |

Number of pages | 5 |

Journal | Molecular Simulation |

Volume | 17 |

Issue number | 1 |

Publication status | Published - 1996 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*Molecular Simulation*,

*17*(1), 21-25.

**On the molecular dynamics algorithm for Gibbs ensemble simulation.** / Baranyai, A.; Cummings, Peter T.

Research output: Contribution to journal › Article

*Molecular Simulation*, vol. 17, no. 1, pp. 21-25.

}

TY - JOUR

T1 - On the molecular dynamics algorithm for Gibbs ensemble simulation

AU - Baranyai, A.

AU - Cummings, Peter T.

PY - 1996

Y1 - 1996

N2 - A molecular dynamics version of the Gibbs ensemble simulation is presented. The mechanical and thermal balance between the two parts of the system are expressed by the usual Hoover-type of deterministic feedback via the equations of motion. In the case of the chemical equilibrium the usual stochastic Monte Carlo approach was used relying on the assumed ergodicity of the dynamical system.

AB - A molecular dynamics version of the Gibbs ensemble simulation is presented. The mechanical and thermal balance between the two parts of the system are expressed by the usual Hoover-type of deterministic feedback via the equations of motion. In the case of the chemical equilibrium the usual stochastic Monte Carlo approach was used relying on the assumed ergodicity of the dynamical system.

UR - http://www.scopus.com/inward/record.url?scp=0011769631&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0011769631&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0011769631

VL - 17

SP - 21

EP - 25

JO - Molecular Simulation

JF - Molecular Simulation

SN - 0892-7022

IS - 1

ER -