Click here to see an example of how to use the
molecule editor,
and a few notes on errors that might occur.
The editor is started by clicking on a molecule entry from the table below. You can view the structure, edit it if necessary, and subsequently submit it for calculation.
You will get a webpage with the starting structure in Chime.
Click on an atom, select a substituent from the drop-down list, and
confirm the change with the Apply button.
When you are done, click the calculate! button to start the calculation.
If you know how to manipulate a z-matrix, you can also edit the file directly and confirm it with the "apply" button.
The Suggestions...-links point to pages that give examples of exercises.
These mention substituents to introduce, and to what purpose.
Some instructions appear in a separate, small window, to keep next to your editing
and calculating work in the main window. In other cases the links point to pages that
are part of a subject listed on the Mol4D tutorials page.
Click here to see an example of how to use the
molecule editor,
and a few notes on errors that might occur.
NEW! All just a few clicks away!
Define your own reaction path! Starting from one of the
structures at the bottom, introduce substituents, and define one or two
variables to be changed systematically. This results in an animated
structure and a clickable energy diagram, either a curve or a grid.
Moreover: if your calculation contains a point close to a transition state: with one click the structure is refined, and the reaction path to both the product and the reactant side is calculated! This Calculate and Animate a Reaction Path project is a joint exercise with Prof. Fels, University of Paderborn, Germany.
Simple molecules, as starting pointsThe following compounds appear in a more flexible editor environment. Apart from simple editing and minimizing the structure, extra buttons allow for the identification of bonds to rotate, or to change in length. | ||
| More compounds will follow | ||
Some animations can not be obtained from one single calculation. A number of xyz-files resulting from a combination of calculations can be found on our xyz-files page.