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Molecular Dynamics Simulations in Statistical Physics: Theory and Applications (Hardcover, 1st ed. 2020)
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Molecular Dynamics Simulations in Statistical Physics: Theory and Applications (Hardcover, 1st ed. 2020)
Series: Scientific Computation
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This book presents computer simulations using molecular dynamics
techniques in statistical physics, with a focus on macromolecular
systems. The numerical methods are introduced in the form of
computer algorithms and can be implemented in computers using any
desired computer programming language, such as Fortran 90, C/C++,
and others. The book also explains how some of these numerical
methods and their algorithms can be implemented in the existing
computer programming software of macromolecular systems, such as
the CHARMM program. In addition, it examines a number of advanced
concepts of computer simulation techniques used in statistical
physics as well as biological and physical systems. Discussing the
molecular dynamics approach in detail to enhance readers
understanding of the use of this method in statistical physics
problems, it also describes the equations of motion in various
statistical ensembles to mimic real-world experimental conditions.
Intended for graduate students and research scientists working in
the field of theoretical and computational biophysics, physics and
chemistry, the book can also be used by postgraduate students of
other disciplines, such as applied mathematics, computer sciences,
and bioinformatics. Further, offering insights into fundamental
theory, it as a valuable resource for expert practitioners and
programmers and those new to the field.
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