Help File and Information

Dates and Features


Structure Input
For creating a structure with the JME Molecular Editor read the editor instructions on how to operate the program.

MO energy levels
After calculating the orbital vectors a display appears which shows information about the total number of available MOs and the six energy levels in the vicinity of HOMO and LUMO. The occupied MOs are displayed in green color and the unoccupied MOs are displayed in red color.
To visualize a MO input the MO number of interest in the textfield at the bottom and press the 'Visualize' button. You can also directly click on the MO bar. An additional option is available when only one HOMO-LUMO pair exists for the molecule. When you select the 'HOMO & LUMO' option, both MOs will be displayed simultaneously in the applet.
Energy level visualization
The OrbVis Applet


Iso-Value slider: It defines the value of the electron density. The limit of the electron density will be smaller with lower isovalues and so the orbital will appear bigger.

Transparency slider: This slider makes the MO(s) transparent. When the slider has reached the end (full transparency), only the molecular structure is visible.

LOD option: This button is usefull to change the Level of Detail (high, medium, low).

Show MO/HOMO and Show LUMO option: This options switches the display of the MO(s) on or off. The 'Show LUMO' button is only useful when the scene contains both HOMO and LUMO !)

Build button: By clicking the 'Build' button the isosurfaces will be recalculated and changes take affect.

Status display: Shows the status of the applet.

Technology and Acknowledgments

The CGI script connected to the form runs on a non-GUI version of a class of progammable (in Tcl/Tk and Extensions) general-purpose chemical structure handling programs of the CACTVS system. Using the powerful scripting language interface of these programs, it is possible to implement nearly every graphical or structure handling application very rapidly.

We thank Peter Ertl from Novartis Crop Protection AG for kindly allowing us to use the JME molecular editor. Novartis

We thank Tim Clark from the University of Erlangen for kindly allowing us to use the VAMP program. We also thank Jens Schamberger from the University of Erlangen.

We also thank Michael Baker from Links for Chemists.

Last Change: 2000-07-11, F. Oellien