B. Leimkuhler, C.

Matthews

Molecular Dynamics
With Deterministic and Stochastic Numerical Methods

Series: Interdisciplinary Applied Mathematics, Vol. 39

2015, XXII, 443 p. 95 illus., 71 illus. in color.

Printed book

Describes the mathematical underpinnings of algorithms used for

molecular dynamics simulation, including both deterministic and
stochastic numerical methods
Provides precise statements regarding different numerical
procedures which enables selection of the best method for a given
problem
Although it is aimed at a broad audience and presumes only basic
mathematical preparation, the book presents the relevant theory of
Hamiltonian mechanics and stochastic differential equations
Coverage is provided of symplectic numerical methods, constraints
and rigid bodies, Langevin dynamics, thermostats and barostats,
multiple time-stepping, and the dissipative particle dynamics
method

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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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