Concepedia

Molecular dynamics simulation of rigid molecules

Giovanni Ciccotti, Jean-Paul Ryckaert

Computer Physics Reports · 1986 · 515 citations · 30 references

DOI

Concepts

References

30

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

Polymorphic transitions in single crystals: A new molecular dynamics method

Michele Parrinello, A. Rahman · Journal of Applied Physics · 1981 · 20.2K citations

, , +15

A unified formulation of the constant temperature molecular dynamics methods

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

, , +15

A molecular dynamics method for simulations in the canonical ensemble

Shūichi Nosé · Molecular Physics · 1984 · 10.1K citations

, , +15

Brownian motion in a field of force and the diffusion model of chemical reactions

H. A. Kramers · Physica · 1940 · 8.6K citations

, , +16