DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package

Molecular dynamics with coupling to an external bath

Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. · The Journal of Chemical Physics · 1984 · 31K citations · Full text

Natural Sciences, Chemistry, Physics +17

Canonical dynamics: Equilibrium phase-space distributions

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

Natural Sciences, Physics, Dynamical Systems +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

Natural Sciences, Chemistry, Physics +11

An all atom force field for simulations of proteins and nucleic acids

Scott J. Weiner, Peter A. Kollman, Dzung T. Nguyen et al. · Journal of Computational Chemistry · 1986 · 3.4K citations

Natural Sciences, Biochemistry, Chemistry +17

A simple empirical <i>N</i>-body potential for transition metals

Michael W. Finnis, J. E. Sinclair · Philosophical magazine. A/Philosophical magazine. A. Physics of condensed matter. Structure, defects and mechanical properties · 1984 · 3.1K citations

Natural Sciences, Materials Science, Physics +17