On the Molecular Dynamics Algorithm for Gibbs Ensemble Simulation
- 1 March 1996
- journal article
- research article
- Published by Taylor & Francis in Molecular Simulation
- Vol. 17 (1) , 21-25
- https://doi.org/10.1080/08927029608024091
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.Keywords
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