6.2 MoPac Calculation OpenGL

Trough this dialog window, it's possible to run a semi-empirical MoPac calculation. Press the Run button to start the calculation, otherwiese press Cancel to close the dialog. Please note that the MoPac.exe is included in standard VEGA package. If you want use another version of MoPac, you must replace the included executable placed in the VEGA installation folder with the new one.
When you press Start, a file requester is showed in order to select the output file. MoPac runs in background and VEGA remains fully functional. When the calculation ends without errors, the processed structure is automatically reloaded. To abort a MoPac calculation, use the Task Manager.

MoPac Calculation

 

6.2.1  Parameter fields

With these fields you can specify the type of calculation (AM1, MINDO/3, MMDO, PM3), the total charge (if the precalcualted charge is wrong) and the extra keywords (Other field). The default parameters are AM1 and the precalculated total charge.

6.2.1 Switches

They are the main switches for MoPac calculation. To understand what they mean, please read the MoPac Manual. The MMOK switch is checked automatically if the molecule has a paptidic bond. If needed, see the VEGA prefs file to disable this function. The default parameters are Precise and GEO-OK checked.