A unified formulation of the constant temperature molecular dynamics methods

Keywords

Canonical ensemble, Constant (computer programming), Molecular dynamics, Momentum (technical analysis), Distribution (mathematics)

References

• The isothermal/isobaric molecular dynamics ensembleDenis J. Evans, Gary P. Morriss — 1983
• Structural Transformations in Solid Nitrogen at High PressureShūichi Nosé, Michael L. Klein — 1983
• Constant pressure molecular dynamics for molecular systemsShūichi Nosé, Michael L. Klein — 1983
• Plastic flow in close-packed crystals via nonequilibrium molecular dynamicsAnthony J. C. Ladd, William G. Hoover — 1983
• Structural Transitions in Superionic ConductorsMichele Parrinello, A. Rahman, Priya Vashishta — 1983
• A comparison of constant energy, constant temperature and constant pressure ensembles in molecular dynamics simulations of atomic liquidsDavid Brown, J. H. R. Clarke — 1984
• Polymorphic phase transitions in alkali cyanide crystalsRoger Impey, Shūichi Nosé, Michael L. Klein — 1983
• Atomistic nonequilibrium computer simulationsWilliam G. Hoover — 1982
• A study of solid and liquid carbon tetrafluoride using the constant pressure molecular dynamics techniqueShūichi Nosé, Michael L. Klein — 1983
• Crystal structure and pair potentials: A molecular-dynamics studyMichele Parrinello, A. Rahman — 1980
• High-strain-rate plastic flow studied via nonequilibrium molecular dynamicsWilliam G. Hoover, Anthony J. C. Ladd, Bill Moran — 1982
• Lennard-Jones triple-point bulk and shear viscosities. Green-Kubo theory, Hamiltonian mechanics, and nonequilibrium molecular dynamicsWilliam G. Hoover, Denis J. Evans, R. B. Hickman — 1980
• Nonequilibrium molecular dynamics via Gauss's principle of least constraintDenis J. Evans, William G. Hoover, B. H. Failor — 1983
• Extensions of the molecular dynamics simulation method. II. Isothermal systemsJ. M. Haile, Sumnesh Gupta — 1983
• Phase relations and properties of lithium via molecular dynamicsR. G. Munro, Raymond D. Mountain — 1983
• Studies in Molecular Dynamics. IV. The Pressure, Collision Rate, and Their Number Dependence for Hard DisksWilliam G. Hoover, Berni J. Alder — 1967
• Ensemble Dependence of Fluctuations with Application to Machine ComputationsJoel L. Lebowitz, J. K. Percus, Loup Verlet — 1967
• Ensemble corrections for the molecular-dynamics ensembleDuane C. Wallace, Galen K. Straub — 1983
• Isothermal molecular dynamics calculations for liquid saltsLeslie V. Woodcock — 1971
• Polymorphic transitions in single crystals: A new molecular dynamics methodMichele Parrinello, A. Rahman — 1981

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• The Zeno (Z=1) Behavior of Water: A Molecular Simulation StudyMatthew T. Reagan, Jefferson W. Tester — 2001
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• Cellular Processing of Single Wall Carbon NanotubesB. Holt — 2014
• Characterizing HIV-1 Transactivation Response Element Dynamics that Govern Ligand Recognition: Direct Applications to Drug Discovery.A. Stelzer — 2010
• Molecular dynamics simulations of C2F6 effects on gramicidin A: implications of the mechanisms of general anesthesia.Lissa Pollacia, Terrie McCallister — 2005
• A proper approach for nonequilibrium molecular dynamics simulations of planar elongational flow.Erin West — 2005
• Structure, dynamics, and electronic properties of lithium disilicate melt and glass.Robert Young, A. Reel — 2006
• Explicit symplectic integrators of molecular dynamics algorithms for rigid-body molecules in the canonical, isobaric-isothermal, and related ensembles.Чипига Александр Федорович — 2007
• Flexible relaxation of rigid‐body docking solutionsCarlos García — 2007
• Molecular dynamics methodology to investigate steady-state heterogeneous crystal growth.Aschwin Kolman — 2007
• Molecular dynamics simulations of stretched gold nanowires: the relative utility of different semiempirical potentials.道彦 南雲, 征雄 落合, 洋史 飛田 — 2007
• Predicting the effect of a point mutation on a protein fold: the villin and advillin headpieces and their Pro62Ala mutants.華子 倉井 — 2008
• Optimizing replica exchange moves for molecular dynamics.George Medovoy — 2007
• Molecular dynamics study of structure H clathrate hydrates of methane and large guest molecules.成 高橋 — 2008
• How important are temperature effects for cluster polarizabilities?Yuichiro Kawana — 2008
• Nonequilibrium work relations for systems subject to mechanical and thermal changes.Frank Raddatz — 2009
• The reversibility of phase transitions in Ti/Co core/shell nanometre-sized particlesHumphrey Neame — 2009
• Engineering the mechanical properties of graphene nanotube hybrid structures through structural modulationK Xia, Haifei Zhan, Ye Wei — 2014
• Temperature influence on the crystallization of polyethylene/fullerene nanocomposites: molecular dynamics simulation.Débora Muzzi — 2009

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