Using application software on the ECU research computers

You must have an account on the computer to use the following software:

To run any application that has a graphical user interface (GUI), such as insightII, cerius2 and gv, you must use


or


to log onto the computer.

• InsightII: Type the commands:
  
  
  source     /usr/local/apps/accelrys/cshrc
  
  Now you can start "insightII" by typing:
  
  
  insightII
  
  
  
• Cerius2: Type the command
  
  
  /usr/local/apps/accelrys/cerius2/bin/cerius2
  
  
  
• GCG: Use the "g03run" script located in
  
  
  source     /usr/local/apps/accelrys/dsgcg/gcgstartup
  gcg
  gcgsupport
  
  
  
  
• SEQWEB: You access SEQWEB through your browser
  
  
  http://zeus.ecu.edu:8030
  
  
  
• Gaussian: Use the "g03run" script located in
  
  
  /usr/local/apps/chemistry_scripts/gaussian
  
  Documentation on its use can be found inside the script.
  
  
  
• gv: The GUI for Gaussian
  
  
  setenv     g03root     /usr/local/apps/gaussian
  source     $g03root/g03/bsd/g03.login
  gv
  
  
  
• Gamess: Use the "run_gamess.sh" script located in
  
  
  /usr/local/apps/chemistry_scripts/gamess
  
  Documentation on its use can be found inside the script. This script also requires the "rungms_ecu" script found in the same directory.
  
  
  
• NWChem: Use the "run_nwchem" script located in
  
  
  /usr/local/apps/chemistry_scripts/nwchem
  
  Documentation on its use can be found inside the script.
  
  
  
• DMol3: Use the "prp_ms_4" script located in
  
  
  /usr/local/apps/chemistry_scripts/dmol3
  
  Documentation on its use can be found inside the script. A template for the dmol3 input file can also be found in this directory.
  
  
  
• MOPAC93: Use the "mopac93_batch" script located in
  
  
  /usr/local/apps/chemistry_scripts/mopac93
  
  Documentation on its use can be found inside the script.
  
  
  
• fdiscover: Use the "run_fdiscover" script located in
  
  
  /usr/local/apps/chemistry_scripts/fdiscover
  
  Documentation on its use can be found inside the script.
  
  
  
• discover3: Use the "run_disco3" script located in
  
  
  /usr/local/apps/chemistry_scripts/discover3
  
  Documentation on its use can be found inside the script.
  
  
  
• AMBER: To learn how to use amber, see the LEaP/AMBER tutorial in the CACS Tutorials link. Sample .in (input) and .job files can be found:
  
  
  /usr/local/apps/chemistry_scripts/amber
  
  You will need to modify them to fit your particular problem.