Journal Article10.1016/S0021-9991(83)71106-X
A fast recursive algorithm for molecular dynamics simulation
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TL;DR: A recursive algorithm for solving the dynamical equations of motion for molecular systems using internal variable models which have been shown to reduce the computation times of molecular dynamics simulations by an order of magnitude when compared with Cartesian models.
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About: This article is published in Journal of Computational Physics. The article was published on 01 Jun 1993. The article focuses on the topics: Function (mathematics) & Degrees of freedom (statistics).
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References
CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
Bernard R. Brooks,Robert E. Bruccoleri,Barry D. Olafson,David J. States,S. Swaminathan,Martin Karplus +5 more
TL;DR: The CHARMM (Chemistry at Harvard Macromolecular Mechanics) as discussed by the authors is a computer program that uses empirical energy functions to model macromolescular systems, and it can read or model build structures, energy minimize them by first- or second-derivative techniques, perform a normal mode or molecular dynamics simulation, and analyze the structural, equilibrium, and dynamic properties determined in these calculations.
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Simulation of free energy relationships and dynamics of SN2 reactions in aqueous solution
TL;DR: Etude par la methode empirique de la liaison de valence et par la technique de la perturbation de l'energie libre as mentioned in this paper, et al.
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A spatial operator algebra for manipulator modeling and control
TL;DR: The transition from an abstract problem formulation and solution to the detailed mechanization of specific algorithms is greatly simplified and the interpretation of expressions within the algebraic framework leads to enhanced physical understanding of manipulator dynamics and kinematics.
Unified formulation of dynamics for serial rigid multibody systems
TL;DR: In this article, the authors used the economy of representation and analysis tools provided by the spatial operator algebra to clarify the inherent structure of these algorithms, to identify those that are similar, and to study the relationships among the ones that are distinct.
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