Overview

• (i) QM/MM Methodology

  • Background
  • QM/MM coupling approaches
  • Implementation

• (ii) ChemShell

  • Introduction to Tcl, script basics
  • Data objects
  • Modules: dl_poly, gamess-uk, dynamics, hybrid
  • Examples (zeolite, oxide)

• (iii) CHARMM/GAMESS-UK

  • Background
  • How to run
  • Active Developments
  • Example (TIM)

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