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

DOI10.1080/08927020600684345zbMATH Open1099.81584OpenAlexW2144626447MaRDI QIDQ5489355FDOQ5489355

Authors: David J. Keffer, Chunggi Baig, Parag Adhangale, 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

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zbMATH Keywords

Hamiltonianmolecular dynamicsisobaric-isothermal ensemblenpt

Mathematics Subject Classification ID

Molecular physics (81V55) Statistical thermodynamics (82B30)

Cites Work

• Title not available (Why is that?)

Cited In (8)

• Implementation of isotension ensemble in molecular dynamics
• A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble
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• Direct molecular \(NVT\) simulation of the isobaric heat capacity, speed of sound and Joule-Thomson coefficient
• A generalized Hamiltonian-based algorithm for rigorous equilibrium molecular dynamics simulation in the canonical ensemble
• Generalised-ensemble algorithms for studying temperature and pressure dependence of complex systems
• Anisotropic pressure molecular dynamics for atomic fluid systems
• Multibaric–multithermal molecular dynamics simulation: generalized Nosé–Poincaré–Andersen method

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