GAMESS-UK is a highly active code in the field of mixed Quantum/Molecular Mechanical modelling. There is an efficient interface to the CHARMM (Chemistry at Harvard Macromolecular Mechanics) code and GAMESS-UK is also interfaced into the ChemShell QM/MM modelling environment. Please follow the links below to learn more about using GAMESS-UK for QM/MM modelling within these two frameworks.

  • The ChemShell computational Chemistry environment for QM/MM modelling, based on the Tcl interpreter.
  • Documentation about the GAMESS-UK/CHARMM interface.
  • There is also a Discussion Forum devoted to the GAMESS-UK/CHARMM interface on the CHARMM website.
  • The CHARMM (Chemistry at Harvard Macromolecular Mechanics) program homepage.