Information for New Users of Molecular Modeling Facility

Please change the password using the command 'kpasswd' when you log in the first time.

Your account is good on the following machines in NS2 room 2102: model3 through model8.

You can log in remotely using ssh to: (x = 3-8).
If you want to get an orientation to the Facility or any of the software, please contact the Director at 4-4508 or e-mail to .

See the UNIX command line cheat sheet.

General Admonitions

  1. One key is issued to each group that has an account. The Facility door is never to be unlocked or propped open under any circumstances.
  2. Manuals on the bookshelves of the Facility are not to leave the room unless they are checked out.
  3. Please bring no food or drink into the Facility. We don't want sticky coke or coffee spills on the tables, floors, or keyboards.
  4. The last user to leave the room is to verify that the door is locked before leaving -- day or night. Also, please leave the lights on (they are on a motion-sensing switch).
  5. Please do not share your personal account with someone else.


Here is a description of Modeling Facility assets and guidelines. An account gives you access to the following
  1. **Access to at least one Linux workstation for interactive jobs controlled from the desktop itself or from an X-terminal or X-terminal emulator on the UCINet.**

  2. **Access to the latest versions of software maintained by the Facility.** Packages and commands to invoke them are listed below:


    > mathematica (for Xwindows version)
    Help: manuals on shelf in rm. 2102; > man mathematica

    Macromodel(molecular mechanics, etc.):

    > macromodel
    Help: Tutorial and manuals in rm 2102.
    Right mouse button gives online help. Short course available.

    Spartan(molecular orbital package):

    Manuals and tutorial on shelf in rm. 2102.


    >nice +10 g03 inputfile (or submit through Spartan or GaussView) &
    Help: Manuals on shelf in rm. 517.

    Cambridge Structure Database (CSD)

    >cq -j filename

  3. **Access to up-to-date manuals for the software maintained by the Facility** and information concerning where these manuals can be purchased should you wish copies for your own group. Manuals can be checked out for 2 hours. Some duplicate manuals are available-- these can be checked out overnight. Removal of manuals from the Facility without checking out may result in cancellation of the user's account.