Welcome to


A little site maintained by Dr. Anthony K. Grafton devoted to all things about computational chemistry.

Would you like to find out how to analyze and compare your calculated vibrational modes quickly, over the web, for FREE?Access to Vibalizer is available HERE.

Login to AW 1.0 HERE

Useful Software for the Computational Chemist

General Software
A free SSH1/2 compatible telnet program HERE.
A free SSH1/2 compatible FTP program HERE.
A free file compression/decompression program for windows that handles most every common file type: IZArc.
A free molecular drawing program ISISDraw. You'll have to do a quick free registration.
A free 3-D molecular drawing program: ORTEP 3. This program produces very nice, publication-quality images, but may require more complex input than ISISDraw.
A really nice, free, and safe web browser for almost any operating system: FireFox. And after you install FireFox, don't forget to get the extensions and add-ins here.

Free X-server programs for windows

First consider cygwin, which is completely free with no limitations or trial periods. Go here and follow the instructions for downloading and installing cygwin (take all the default options and packages, except don't forget to install the 'xorg-x11-base' package). After it installs, run cygwin (by double-clicking the icon it'll put on your desktop), type 'sh /usr/X11R6/bin/startxwin.sh' in the window that opens. This command will open an X-terminal and start the X-server. Within the X-terminal window that opened, type 'xhost +' which will allow any remote machine to connect to your X-server. After that, your X-server is running and ready to accept connections.

Alternatively, you can consider WinaXe or Xmanager. Both are trial versions, but they are fully functional except for some very reasonable limitations.

Quantum Chemistry
MOPAC, the classic semiempirical quantum calculation program.
Gaussian, the standard quantum chemistry package.
GAMESS, the best free quantum chemistry package available.
WebMO, a really nice web interface for Gaussian, GAMESS, and MOPAC.

Molecular Dynamics
AMBER, a very popular and useful software package for performing MM/MD.
CHARMM, another MM/MD program commonly used.

Operating Systems, Tools, and Utilities
Tired of Windows? Ready to graduate to a more powerful, stable operating system? Try SUSE Linux.
Looking for a web server? Look no further. APACHE has everything you need, for free! CompChem.org runs an Apache 2.0 web server.
If you need wordprocessing, database, spreadsheet functions, etc., try OpenOffice. Its a free, fully MS-compatible office suite that will work on many different operating systems.
Once you've migrated to Linux, you might have some old Windows programs you can't live without. So, get wine and run your windows programs within Linux for free.
After you install wine, I recommend getting winetools to help get things going.

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