Science Gateway User Guide

Creating an Account

Before using the system you must create an account. You can do this by clicking on the Create Account button at the bottom of the Sign-In page. Enter your details and click on the Create Account button. Once your account has been created you will be redirected to your current job list.

Submitting a New Job

At the top of the page, alongside the Current Jobs title, you will notice a button called Submit New. Clicking on this will show the job submission page. Enter your name for the job and draw a chemical structure by click on the grey box. Once you submit the job, it will be queued in the system. Please note that depending on server load and queue size, it may take some time before the job is started. Time and date information will be listed on the Current Jobs page.

Viewing Results

When a job has been completed, results are listed with the atom number and the energy of the corresponding intermediate. Also provided is the reactivity ranking for the molecule. To view the intermediate of interest, click on the View Output button. This will show the intermediate in the 3D viewer. It is possible to manipulate the model and view additional information by selecting various options in the control menu at the top right.

Resubmitting a new Conformation

In the model viewer it is possible to drag atoms to create new conformations. If you would like to resubmit the modified conformation as a new job, you can do so by clicking on the Export Atom Coordinates menu item. You will be shown the new atom coordinates that will be submitted. To continue with resubmission, click on the Resubmit button at the bottom. The new job will be queued in the system and results will be shown in the same list as the other results when ready.