A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the isobaric–isothermal ensemble

DOI10.1080/08927020600684345zbMath1099.81584MaRDI QIDQ5489355

David J. Keffer, Parag Adhangale, Chunggi Baig, Brian J. Edwards

Publication date: 25 September 2006

Published in: Molecular Simulation (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1080/08927020600684345

zbMATH Keywords

Hamiltonian; molecular dynamics; isobaric-isothermal ensemble; npt

Mathematics Subject Classification ID

81V55: Molecular physics

82B30: Statistical thermodynamics

Related Items

A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the canonical ensemble

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