CASTEP Docs

MD Tools

CASTEP Docs

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Documentation
Documentation
- Getting Started
  Getting Started
- Ground State
  Ground State
- Geometry Optimisation
  Geometry Optimisation
  - Overview
  - Keywords
  - Constraints
  - Files
  - Tools
- Molecular Dynamics
  Molecular Dynamics
  - MD Overview
  - MD Basics
  - MD Restarts
  - MD Files
  - MD Keywords
  - MD Tools
  - PIMD
  - Hugoniostat
- Transition State Search
  Transition State Search
  - Nudged Elastic Band
- Exchange-Correlation (XC)
  Exchange-Correlation (XC)
- Spectral
  Spectral
- Phonons
  Phonons
- NMR
  NMR
  - NMR Overview
- EPR
  EPR
  - EPR Overview
- XRD
- TDDFT
  TDDFT
  - TDDFT Overview
- Delta SCF
  Delta SCF
- Pseudopotentials
  Pseudopotentials
  - Theory
  - Overview
  - Headers
  - OTFG string
- Input Files
  Input Files
- Output Files
  Output Files
  - Output Files
- Other Codes and Tools
  Other Codes and Tools
  - Other Codes and Tools
- Troubleshooting
  Troubleshooting
  - Common errors
  - Linux help
Tutorials
Tutorials
- Bonding and Charge
  Bonding and Charge
- Bands and DOS
  Bands and DOS
  - Plotting
    Plotting
    
    Plotting - CASTEP tools
    
    Plotting - SUMO
    
    OptaDOS - DOS
    
    OptaDOS - pDOS
  - Semiconductors
  - Metals
  - Magnetic Materials
- Optics
  Optics
- Coreloss
  Coreloss
  - Coreloss
  - JDOS
- Dispersion corrections
- Nudged elastic band
- NMR Shielding
  NMR Shielding
- Delta SCF
  Delta SCF
- GA
  GA
  - Silicon
  - Introduction
- 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.