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ADF-GUI
ADF-GUI is the graphical interface for use with the software packages ADF. It can be used to set up input files as well as visualising ADF results. ADF-GUI consists of several modules including ADFinput, ADFview, ADFmovie, ADFspectra, etc. ADFinput can be used to create ADF inputs via an easy to use graphical interface. ADFview can be used to display 3-D (volume) data, e.g. electron densities, orbitals, electrostatic potentials, etc. The module ADFmovie can display any series of changing geometries as well as displaying normal modes from frequency calculation. ADFspectra can show Infrared and excitation spectra, as well as a density-of-state (DOS) plot.
ADF-GUI (version 2007.01) is available on Magellan only via the runscript $CHEM/runadfgui. Details on how to access this can be found in the ADF man page runadf. Please note that users should not submit their jobs directly via ADF-GUI, therefore some modifications are needed to the ADF input files generated from the ADF-GUI. All ADF jobs should be submitted via the LSF batch queues.
The GUI (version 2007.01) can be used to set up input files which will be written to a .run file. To run these jobs in the batch queues, users will need to edit these files in the following way:
- All occurrences of "$ADFBIN/adf" should be replaced with $CHEM/runadf.
- Once the file has been edited, you can then submit the job onto the queues on Magellan. Please refer to the man page for details on running ADF on Magellan.
Using files generated from ADF in ADF-GUI
There are steps that need to be taken before one can use the files generated from the ADF program in the ADF-GUI. Below are the steps required prior to reading in the TAPE21 and TAPE41 files. Users should note that the input file must contain a line requesting that the TAPE41 file (using the densf auxiliary program) be saved explicitly if this is required. For details on how to generate the TAPE41 files, users should refer to the ADF User's Guide.
- The TAPE21 and TAPE41 files must be renamed with the extension .21 and .41 respectively. e.g. jobfile.t21 and jobfile.t41.
- Now open the ADF-GUI following the instruction given in the man page runadf.
- Once the GUI has been opened, click on File from the menu bar and select Import Coordinates... to import file.t21.
- Click on File from the menu bar and select Save As... and save the file with the same prefix as your renamed TAPE21 and TAPE41 files. e.g. jobfile.adf.
- You may now select the GUI modules you wish to use by clicking on the SCM logo on the left of the menu bar, e.g. ADFview to visualise the density/orbitals with jobfile.t41.
For reading in the logfile and output files, both must be renamed with the extension .logfile and .out respectively. e.g. jobfile.logfile and jobfile.out.
Before using the GUI, users are advised to run the tutorial which can be found in the file $CHEM/doc/adf2008/ADFGUI_tutorial.pdf.
For insctructions on using ADF-GUI version 2008.01, please refer to the man page runadf2008 on Magellan.
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