Requesting Classroom Accounts

Accounts are available to public, private, parochial, charter, and home schools for pre-college students.

Classroom accounts are free of charge. These accounts allow you to use the computational chemistry server as a laboratory, in exactly the same manner as you would a traditional chemistry laboratory! In this computational laboratory, students have the opportunity to do two things:

• Conduct computational experiments that support a concept that you are already teaching as a part of the a standard curriculum (intro chemistry, honors chemistry, AP chemistry, middle school physical science, etc.) For example, you can use the server to reinforce concepts such as molecular structure, bonding, chemical properties, and chemical reactions.
• Help students to understand how modern chemistry is done. Just as it's important for chemistry students to learn how to use a pipet or a Bunsen burner, tomorrow's chemists need to understand how to use the technologies, techniques, and tools of computation as a standard methodology for chemical research.

Our server is a shared resource, but one designed to handle a large number of simultaneous jobs. Whenever its computational load begins to rise, from executing too many jobs simultaneously, it automatically distributes all pending jobs to the Global Grid Exchange® (G2EX), for remote execution on computers like yours! In fact, a great way to assist our program is to subscribe your computer to the grid service so it can perform chemistry simulations when it is otherwise idle. To contribute your computer's idle capacity to the program, simply download and install our customized Frontier Compute Engine. Click here to learn how.,

Just as in a traditional chemistry lab, in which water must come to boil and reactions must come to equilibrium, computational chemistry simulations can take time to execute, even when executed on a computational grid and there isn't anything you can do to speed up those processes! In a computational lab, the standard practice is to submit your job to the queue, go do something else, and come back later to see if your job is completed. However, most of your beginning simulations will likely complete within a few minutes. Later, when you are simulating complex systems, simulations may take much longer. Importantly, you do not have to remain logged in after you submit your job. You can log back in at any time, at home or at school, to check the progress of your jobs and examine their results.

Contact Us

General questions about this website and accounts:
   User Support

Questions about job status and grid computing:
   Technical Support

Time limits for classroom accounts

• Per job time limit: each student has four (4) minutes of run time per molecule. This means that if the student tries to calculate a molecule that is large, requiring long compute times, the calculation will time-out before the run is completed. Time is measured at the point that the "job" is started by the CPU. This per job time limit should allow students to perform calculations on small molecules, typically less than 15 atoms (including hydrogens).
• Total time limit: this is an accumulated time accounting. Each classroom account provides a total of 20 minutes of compute time. Every time the student runs a job, time is substracted from the total time. At such point as the account is empty, no more jobs can be submitted.

Getting classroom accounts

• Do not remove the header line in Row 1.
• User names in Column 1 should start with the initials of the school, IN ALL LOWERCASE. For example, if you are teaching at Jordan High School, each student username should start with "jhs". You can simply have usernames "jhs1", "jhs2", jhs3", etc. Alternatively, we might recommend the initials of the school, the student's first initial, and the student's last name. For example, Emily Smith from Jordan High School might be "jhsesmith". Usernames are case sensitive and students will have to type it correctly to log in. Usernames should not contain any blank spaces!
• Group name is the name of your school. Every student should have the same group name, such as "jordanhs", all lowercase, no spaces.
• You can use the same password for every student, but keep in mind that this will allow students to kill other students' jobs!. We would suggest that you give each student a unique password, written on an index card or some other method of distribution. Passwords are also case-sensitive, and, again, no blank spaces!
• Email accounts are optional. There is a feature under "Utilities-->Edit Profile" to turn on email notification. This feature sends an email to the student when their job is finished, a potentially useful feature. Students need to turn this feature on manually when they log into the server.
• The last two columns represent per job and total time limits. Do not change these limits!
• You should add yourself if you would like an account! We will be experimenting with giving you a little more per job time and total time so that you can practice with the technology prior to introducing it to your students!