CiNii 図書 - A practical introduction to the simulation of molecular systems

This book provides a practical introduction to the range of different techniques available for the simulation of molecular systems. The text includes a library of program modules written in Fortran 90 with which the simulations discussed in the text were performed. Each chapter describes a general class of methods or algorithms, and then illustrates their use with example programs, written using the module library. Topics covered include energy functions, geometry optimization and reaction path location techniques, normal mode analysis, molecular dynamics and Monte Carlo simulations and free energy calculations. This book will be of interest to advanced undergraduates, graduate students and researchers who use molecular simulation techniques, particularly in theoretical and computational chemistry, biophysics and computational molecular physics.

1. Preliminaries
2. The coordinate file
3. Operations on coordinates
4. The energy function
5. Setting up the molecular mechanics system
6. Finding stationary points and reaction paths
7. Normal mode analysis
8. Molecular dynamics simulations I
9. More on non-bonding interactions
10. Molecular dynamics simulations II
11. Monte Carlo simulations
12. Miscellaneous topics
Appendix. The DYNAMO module library.

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A practical introduction to the simulation of molecular systems

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