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Introduction to Molecular Dynamics Simulations: A Practical Guide Using C/C++, Fortran, and Python
Hardcover
Series: Computational Physics
ISBN13: 9781138626690
Publisher: Crc Pr Inc
Published: Jan 5 2026
Pages: 512
Language: English
This book provides an in-depth introduction to molecular dynamics (MD) simulation, the basis for computational study of complex atomic and molecular systems. The author clarifies the role of different variables and sequences throughout, avoids excessive mathematical detail, emphasizes graphical representations, and highlights illustrative applications in materials science, biology, and biochemistry. The text also presents tips for speeding up calculations and parallelization techniques based on OpenMP. The final section offers hands-on training to open-source MD codes (NAMD) and associated post-processing.
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