Welcome, Teachers
Welcome, teachers, we're thrilled that you are considering integrating computational chemistry (molecular modeling) into your classroom. We're anxious to make your ventures in computational chemistry as successful as possible, and stand at the ready to work with and for you to ensure that success.
This page provides information that we hope is helpful as you begin your explorations in computational chemistry!
Requesting Classroom and Student Accounts
NOTE! By requesting classroom accounts, you certify that your school is physically located in the State of North Carolina! Accounts are available to public, private, parochial, charter, and home schools physically resident in North Carolina
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 NC Standard Course of Study (NCSCOS). 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.
The server is a shared resource. The server has two CPUs, or two processors. This means that only two (2) jobs can be running at the same time. Jobs go into the "queue" in order of submission, and the server simply loads two jobs at a time, performs the calculations, and moves on to the next job in the queue! Like the traditional chemistry lab, water has to boil, reactions need to come to equilibrium, 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! You do not have to be logged in after you submit your job. You, or your students, can log back in at any time, at home or at school, to check the progress of jobs.
Time limits for classroom accounts
You can request accounts for as many students as needed. Classroom accounts provide you with laboratory access to the server with two parameters:
- 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
To get a set of classroom accounts, download the Microsoft Excel file
classroom.xls. This file should be fairly self-explanatory. Some quick notes:
- 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!
Once you have completed the information on your classroom.xls file, rename it "SchoolName.xls". For example, if you are Jordan High school, rename your file "JordanHS.xls". Send this file to Bob Gotwals as an email attachment. Once the accounts have been activated, a return email will notify you, and you are ready to go!
Classroom Resources
The computational chemistry support team develops labs for teachers and students. These can be found in the
Labs section of this website.
Teachers are strongly encouraged to request specific labs, or even suggest general ideas for topics that might lend themselves to a computational approach. Ideas and suggestions can be submitted to Bob Gotwals at NCSSM.
National Server
In addition to the North Carolina server, NCSSM collaborates with Parabon Computing, Inc. and Cisco Learning Systems to provide access to a national server, available to any pre-collge teacher and student in the United States. This server does not support Gaussian 03, but can run GAMESS, MOPAC, and Tinker. Teachers can request classroom and student accounts for this national resource through
Bob Gotwals.
Featured Lab
Confirming and Visualizing Lewis Dot Structures
