Tools

This section describes miscellaneous functions available within ChemShell.

• Cutting clusters
  • Setting up clusters with construct_cluster
  • Setting up QM/MM based on cut cluster
• Fragment Conversion
  • Overview
  • Convert Fragment to Atoms
  • Convert Atoms to Fragment
• MD analysis
  • Plotting trajectories
  • Trajectory analysis
  • Taking snapshots
• Collection of Utility Tools