eFF, a method to simulate large scale excited electron dynamics

Distribution files

Compressed files:

• Windows zip file (4.8 Mb)
• Macintosh dmg file (7.1 Mb)
• Linux tar.gz file (4.8 Mb)

The program comes precompiled for Windows, Mac OS X, and Linux together with all necessary libraries. Detailed installation instructions are given below, reproduced from the first chapter of the User's Guide; instructions for recompiling the eFF or eFFview programs are given in the first chapter of the Programmer's Guide.

Installation instructions

Windows

1. Uncompress the files. Save the compressed file to a permanent directory and uncompress it, using a program such as unzip from www.info-zip.org:

     c:\home> unzip eff_distro.zip
   

2. Test the eFF program:

     c:\home> cd eff_distro\eff
     c:\home\eff_distro\eff> eff test.cfg
     c:\home\eff_distro\eff> edit test.eff
   

   You should see a line near the end of the output file test.eff:

     [total_energy]  -18607.909378
   

3. Test the eFFview program:

     c:\home\eff_distro\eff> cd ..\effview
     c:\home\eff_distro\effview> effview test.eff
   

   A graphics window should appear, and a movie of an adamantane molecule undergoing Auger dissociation should begin to play. Press q or the ESC key to quit.


4. Change the path. Add the eff_distro\eff and eff_distro\effview directories to the system PATH variable, to make it possible to run eff and effview from any directory.

   In Windows 2000 or XP, do this by right-clicking ``My Computer'' on the desktop, clicking Properties, clicking the Advanced tab, clicking the ``Environment Variables'' button, and adding the directories to the end of the path, separating directories with a semicolon, e.g.

         c:\home\eff_distro\eff; c:\home\eff_distro\effview
   

   In Windows Vista, click Start .. Control Panel. In the search box on the upper-right hand corner, type ``system path'', then select ``Edit the system environment variables''. Click the ``environment variables'' button on the lower right hand corner, then select ``Path'' from the ``System Variables'' section, click ``Edit'' and then add the eFF directories to the end of the path.

   Alternatively, type the name of the program including the absolute path when you want to run it, eg.

         c:\home\eff_distro\eff\eff test.cfg
   

5. Your installation is complete.

Mac OS X

1. Transfer the files from the disk image. Double-clicking eff_distro.dmg causes a disk image to appear and open on the Finder. This window contains a folder eff_distro. Drag the folder into a permanent location within your home directory, e.g. /Software.


2. Test the eFF program. Open Terminal.app within the Applications folder:

     $ cd ~/Software/eff_distro/eff
     $ ./eff test.cfg
     $ tail test.eff
   

   You should see a line near the end of the output file test.eff:

     [total_energy]  -18607.909378
   

3. Test the eFFview program:

     $ cd ../effview
     $ ./effview test.eff
   

   A graphics window should appear, and a movie of an adamantane molecule undergoing Auger dissociation should begin to play. Press q or the ESC key to quit.


4. Change the path. Add the eff_distro/eff and eff_distro/effview directories to the system PATH variable, to make it possible to run eff and effview from any directory.

   Do this by adding the following two lines to the end of the file .bash_profile in your home directory:

         PATH = $PATH:~/Software/eff_distro/eff:~/Software/eff_distro/effview
         export PATH
   

   where instead of  /Software, use your particular installation directory. If you already see lines to define the path in .bash_profile, simply append the directories to the end of those lines instead of creating new ones.

   Alternatively, type the name of the program including the absolute path when you want to run it, e.g.

         ~\Software\eff_distro\eff\eff test.cfg
   

5. Your installation is complete.

Linux

1. Uncompress the files. Save the compressed file to a permanent directory and uncompress it, using the following command:

     $ tar -xzvf eff_distro.tar.gz
   

2. Follow steps 2-5 in the section above for Mac OS X installation.