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Use Jamberoo Editor and build Gamess input

Use Jamberoo Editor and build Gamess input

Owned by Eroma Abeysinghe
Last updated: Mar 18, 2018
  1. Molecular editors -->Jamberoo
  2. Click Add fragment icon.
  3. In 'Add Fragment' select Ring Fragments --> Cyclopropanyl Group

    Image I - Adding Cyclopropanyl Group in Jamberoo
  4. Click on the main window black space and close 'Add Fragment', use 'Finish'.
  5. In 'Add Fragment' select Simple Fragments --> Formyl Group

    Image II - Adding Formyl group and linking with Cyclopropanyl
  6. Click on one H atom (it highlights in pink) then click on H atom in Cyclopropanyl (circled in the main window)
  7. close 'Add Fragment', use 'Finish'. Formylcyplopropane molecule is ready.

    Image III - Formylcyplopropane
  8. Export the molecule as Gamess input

    Image IV - Exporting Gamess Input
  9. To the Warning pop up message say yes.

    Image V - Warning message to the user
  10. Say 'Done' in 'Molecular Specification' window.
  11. In 'Invoke Summary' window say 'Yes'.

    Image VI - Molecular Specifications
  12. In Gamess Input GUI export the input file to Create Experiment.

    Image VII - Gamess GUI
  13. In Create Experiment provide, Name, Select Applications Gamess_BR2 and provide walltime 60 minutes.

    Image VIII - Create Experiment Window
  14. Save and Launch.

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