Book contents
- Frontmatter
- Contents
- Preface to the first edition
- Preface to the second edition
- 1 Preliminaries
- 2 Chemical models and representations
- 3 Coordinates and coordinate manipulations
- 4 Quantum chemical models
- 5 Molecular mechanics
- 6 Hybrid potentials
- 7 Finding stationary points and reaction paths on potential energy surfaces
- 8 Normal mode analysis
- 9 Molecular dynamics simulations I
- 10 More on non-bonding interactions
- 11 Molecular dynamics simulations II
- 12 Monte Carlo simulations
- Appendix 1 The pDynamo library
- Appendix 2 Mathematical appendix
- Appendix 3 Solvent boxes and solvated molecules
- Bibliography
- Author index
- Subject index
Appendix 3 - Solvent boxes and solvated molecules
Published online by Cambridge University Press: 03 December 2009
Book contents
- Frontmatter
- Contents
- Preface to the first edition
- Preface to the second edition
- 1 Preliminaries
- 2 Chemical models and representations
- 3 Coordinates and coordinate manipulations
- 4 Quantum chemical models
- 5 Molecular mechanics
- 6 Hybrid potentials
- 7 Finding stationary points and reaction paths on potential energy surfaces
- 8 Normal mode analysis
- 9 Molecular dynamics simulations I
- 10 More on non-bonding interactions
- 11 Molecular dynamics simulations II
- 12 Monte Carlo simulations
- Appendix 1 The pDynamo library
- Appendix 2 Mathematical appendix
- Appendix 3 Solvent boxes and solvated molecules
- Bibliography
- Author index
- Subject index
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- A Practical Introduction to the Simulation of Molecular Systems , pp. 302 - 306Publisher: Cambridge University PressPrint publication year: 2007