GAMESS 1. Go to Chem Compute ( ) Click

GAMESS 1. Go to Chem Compute (https://chemcompute.org/ ) click LOGIN on the upper right and REGISTER as a new user 2. Email the web administrator at [email protected] give him your login name and email and tell him you need additional time on the “Comet” or “Bridges” cluster because your are doing undergraduate research (CHEM 4157) with me. 3. We will be USING the GAMESS software suite ( https://www.msg.chem.iastate.edu/ ) to calculate theoretical reduction potentials (https://www.msg.chem.iastate.edu/ ) for model compounds built by Dr. Toledo to mimic the reactivity of SOD1 ( https://www.researchgate.net/publication/338630512_A_model_for_gain_of_function_in_sup eroxide_dismutase ). 4. As you are waiting for the upgrade of your account you need to familiarize yourself with how the website operates by doing some calculations. Click GAMESS on the top panel and on the next screen click EXPERIMENTS on the top left. 5. Start with “experiment” 2 (Introductory Molecular Orbital Theory) and read the “Background Theory”. Just read the prelab, the do the “Lab” by clicking LAB and following the instructions on the upper right of the screen. 6. Under “Instructions” on the upper right there are as list of five options starting with “(1) MOS2 H2”. Do all five. 7. You will need software to manipulate and view GAMESS input and output. Download the following software: MacMolPlt (http://brettbode.github.io/wxmacmolplt/ ) for visualizing structures and Molecular orbitals Avogadro (https://avogadro.cc/ ) for editing and visualizing molecules for input to GAMESS or as output from GAMESS calculations Gabedit (http://gabedit.sourceforge.net/ ) ) for editing and visualizing molecules for input to GAMESS or as output from GAMESS calculations MOLDEN (http://cheminf.cmbi.ru.nl/molden/molden.html ) for displaying GAMESS output 8. Download some or all of these programs and play with them to visualize the output generated by “Experiment 2” .

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User Guide of Computational Facilities
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