Next: List of Figures Up: OOPSE: An Object-Oriented Parallel Previous: Preface
Contents
- List of Figures
- List of Tables
- Introduction
- Concepts & Files
- Meta-data Files
- Atoms, Molecules, and other ways of grouping atoms
- Creating a Metadata File
- Coordinate Files
- Generation of Initial Coordinates
- The Statistics File
- The Empirical Energy
Functions
- The Lennard Jones Force Field
- Dipolar Unified-Atom Force Field
- The WATER Force Field
- Embedded Atom Method
- Periodic Boundary Conditions
- Mechanics
- Integrating the Equations of Motion: the DLM method
- Extended Systems for other Ensembles
- Nosé-Hoover Thermostatting
- Constant-pressure integration with isotropic box deformations (NPTi)
- Constant-pressure integration with a flexible box (NPTf)
- Constant pressure in 3 axes (NPTxyz)
- Constraint Methods
- Energy Minimization
- Parallel Simulation Implementation
- Conclusion
- Acknowledgments
- Bibliography
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Updated on January 16, 2006