Concepedia

Measure-preserving integrators for molecular dynamics in the isothermal–isobaric ensemble derived from the Liouville operator

Tang-Qing Yu, José Alejandre, Roberto López-Rendón, Glenn Martyna, Mark E. Tuckerman

Chemical Physics · 2010 · 96 citations · 45 references

DOI

Concepts

References

45

Comparison of simple potential functions for simulating liquid water

William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics · 1983 · 42.1K citations

, , +17

Canonical dynamics: Equilibrium phase-space distributions

William G. Hoover · Physical review. A, General physics · 1985 · 23.3K citations

, , +14

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen · Journal of Computational Physics · 1977 · 21.5K citations

, , +11

A unified formulation of the constant temperature molecular dynamics methods

Shūichi Nosé · The Journal of Chemical Physics · 1984 · 18.9K citations · Full text

, , +15

Constant pressure molecular dynamics algorithms

Glenn Martyna, Douglas J. Tobias, Michael L. Klein · The Journal of Chemical Physics · 1994 · 5.9K citations

, , +13