CASTEP Docs

MD Tools

CASTEP Docs

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Documentation
- Getting Started
  Getting Started
- Ground State
  Ground State
- Geometry Optimisation
  Geometry Optimisation
  - Overview
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- Molecular Dynamics
  Molecular Dynamics
  - MD Overview
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  - PIMD
  - Hugoniostat
- Transition State Search
  Transition State Search
  - Nudged elastic band
- Exchange-Correlation (XC)
  Exchange-Correlation (XC)
- Spectral
  Spectral
- Vibrations
  Vibrations
  - Vibrations
- NMR
  NMR
  - NMR Overview
- EPR
  EPR
  - EPR Overview
- XRD
- TDDFT
  TDDFT
  - TDDFT Overview
- Delta SCF
  Delta SCF
- Pseudopotentials
  Pseudopotentials
  - Theory
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  - OTFG string
- Input Files
  Input Files
- Tools
  Tools
  - Third Party Tools
- Troubleshooting
  Troubleshooting
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  - Linux help
Tutorials
Tutorials
- Bonding and Charge
  Bonding and Charge
  - Plotting Charge Density
  - Population Analysis
- Bands and DOS
  Bands and DOS
- Dispersion corrections
- Nudged elastic band
- NMR Shielding
  NMR Shielding
- Delta SCF
  Delta SCF
- Tools
  Tools
  - Elastic Constants
Developer
Developer

MD Tools

JMol can read a .md file and animate the motion of the atoms.

See the tutorials for examples of more tools for MD.