Molecular Dynamics Simulations in Statistical Physics: Theory and Applications

  • Hiqmet Kamberaj

Part of the Scientific Computation book series (SCIENTCOMP)

Table of contents

  1. Front Matter
    Pages i-xv
  2. Hiqmet Kamberaj
    Pages 1-55
  3. Hiqmet Kamberaj
    Pages 57-92
  4. Hiqmet Kamberaj
    Pages 93-116
  5. Hiqmet Kamberaj
    Pages 117-135
  6. Hiqmet Kamberaj
    Pages 281-312
  7. Hiqmet Kamberaj
    Pages 343-369
  8. Hiqmet Kamberaj
    Pages 397-422
  9. Hiqmet Kamberaj
    Pages 423-439
  10. Back Matter
    Pages 441-463

About this book


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. 


Molecular Dynamics Techniques Information Theory Statistical Thermodynamics Liouville's formalism Trotter factorization scheme Swam Particle Intelligence Topological Data Analysis Effective Models for generation of model interaction potential

Authors and affiliations

  • Hiqmet Kamberaj
    • 1
  1. 1.Computer Engineering, International Balkan University, Skopje, Republic of North Macedonia, Advanced Computing Research CenterUniversity of New York TiranaTiranaAlbania

Bibliographic information

  • DOI
  • Copyright Information Springer Nature Switzerland AG 2020
  • Publisher Name Springer, Cham
  • eBook Packages Physics and Astronomy
  • Print ISBN 978-3-030-35701-6
  • Online ISBN 978-3-030-35702-3
  • Series Print ISSN 1434-8322
  • Series Online ISSN 2198-2589
  • Buy this book on publisher's site
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