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

Py-ChemShell

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Index

Index

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