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Department of Chemistry

University of Pittsburgh at Johnstown

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Modeling Exercise # 3 -- continued

Task 2: Optimize the geometry of water using MM3.

Time: 2 minutes

  1. Open the file for MM3, select File|Open "water-MM3".
  2. Select Experiment|New  
  3. In the Property of: box, select chemical sample.
  4. in the Property box, select optimized geometry.
  5. In the Using box select MM geometry (MM3).  
  6. Click Start.
  7. Close the experiment status box and the experiment box and save the file: File|Save.
  8. Close the file: File|Close

In the next lesson you will use MOPAC, a quantum mechanical method, to optimize the geometry of water and compute the enthalpy of formation.