Energy Maps III

Task: Run an energy conformation experiment to create the energy map.

Time: 2 minutes

1. Use the isoprene we saved at the end of the last lesson.  If not already open, select  File|Open and navigate to the file "isoprene" you just saved.
2. Set up the experiment.
1. Select Experiment|New  
2. In the Property of: box, select conformation of a small (<~100 atoms) molecule.
3. In the Property box, select potential energy map.
4. In the Using box select standard procedure (it's MM3).  
5. Click Start. The experiment will take 1 to 1.5 minutes minutes (depending on the computer).
3. The experiment status box displays the progress. CAChe stores all of the experimental results in a mechanics log file, mechanics.log.  Later you may want to view this information.
   1. Look in the isoprene.io folder for the mechanics.log file.
   2. Use a text editor or word processor to view the contents of mechanics.log.
   3. Note - you will need to choose the All Files (*.*) in the Files of type box.
4. When the experiment is completed, CAChe will display two files, side-by-side.  One is the structure of the molecule, the other is the energy map.  Before proceeding, clean up the window a little bit:
   1. Close the Experiment Status dialog box.
   2. Close the Experiment box.
   3. You may need to activate these windows (which might be hidden below the two new ones) by selecting them from the Window menu.

View the energy map in the next lesson.