Py-ChemShell
23.0

Python basics

  • Python basics

First steps with ChemShell

  • Single-point calculations
  • Energy minimisation
  • Transition state optimisation
  • Reaction path optimisation
  • Classical forcefield calculations
  • Hybrid QM/MM calculations

Case studies

  • Modelling an MgO surface
  • Modelling zeolites
  • Diffusion of Li in MgO
  • Modelling a P450 enyzme
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