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Books > Science & Mathematics > Mathematics > Applied mathematics > Mathematical modelling
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Molecular Dynamics - With Deterministic and Stochastic Numerical Methods (Hardcover, 1st ed. 2015)
Loot Price: R3,968
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Molecular Dynamics - With Deterministic and Stochastic Numerical Methods (Hardcover, 1st ed. 2015)
Series: Interdisciplinary Applied Mathematics, 39
Expected to ship within 10 - 15 working days
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This book describes the mathematical underpinnings of algorithms
used for molecular dynamics simulation, including both
deterministic and stochastic numerical methods. Molecular dynamics
is one of the most versatile and powerful methods of modern
computational science and engineering and is used widely in
chemistry, physics, materials science and biology. Understanding
the foundations of numerical methods means knowing how to select
the best one for a given problem (from the wide range of techniques
on offer) and how to create new, efficient methods to address
particular challenges as they arise in complex applications. Aimed
at a broad audience, this book presents the basic theory of
Hamiltonian mechanics and stochastic differential equations, as
well as topics including symplectic numerical methods, the handling
of constraints and rigid bodies, the efficient treatment of
Langevin dynamics, thermostats to control the molecular ensemble,
multiple time-stepping, and the dissipative particle dynamics
method.
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