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Isolated Nitrogen molecule (NVE)
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Molecular Dynamics In CASTEP
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The .md file
Example Calculations
Subsections
Isolated Nitrogen molecule (NVE)
The DFT calculation
Finding a Suitable Time-step
Eliminating Rotations
Specifying Initial Conditions
Using Constraints
Results
Crystalline Silicon (Parrinello-Rahman NPT)
The DFT calculation
Molecular Dynamics Parameters
Results After 2000 Time-Steps
Constrained Pentane Molecule
The DFT Calculation
Molecular Dynamics Parameters
Results
David Quigley 2005-05-10
