Molecular dynamics - Open Access .click

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1990
The basic methodology of equilibrium molecular dynamics is described. Examples from the literature are used to illustrate how molecular dynamics has been used to resolve theoretical controversies, provide data to test theories, and occasionally to discover new phenomena.
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Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.

Physical Review B (Condensed Matter), 1994
G. Kresse, J. Hafner
semanticscholar +1 more source

Molecular Dynamics

2023
Lucie Delemotte, Yun Lyna Luo
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Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes

, 1977
J. Ryckaert, G. Ciccotti, H. Berendsen
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A molecular dynamics method for simulations in the canonical ensemble

, 1984
S. Nosé
semanticscholar +1 more source

GROMACS: A message-passing parallel molecular dynamics implementation

, 1995
H. Berendsen, D. Spoel, R. V. Drunen
semanticscholar +1 more source

Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters