Tutorial

This section contains the tutorials for the extended tight binding and solvation session of the DFTB+ school in Daresbury.

• Extended tight binding
  • Calculation setup
  • Using parameter files
  • Summary
  • Literature
• Conformational ensembles
  • Setting up CREST
  • Environment effects on side-chains
  • Summary
  • Literature
• Solvation effects
  • Partition coefficients
  • Summary
  • Literature
• Reaction path search
  • Setting up GSM
  • Cycloalkane inversion
  • Diels-Alder reaction
  • Claisen rearrangement reaction
  • Transition metal reactions
  • Summary
  • Literature