ENDyne Software for Dynamics of Electrons and Nuclei in Molecules. Developed by Dr. Yngve Öhrn and Dr. Erik Deumens, University of Florida. Presented by Jerry Perez Texas Tech University. ENDyne agenda. What is the application? Why it's important to grid-enable?
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Software for Dynamics of Electrons and Nuclei in Molecules.
Developed by Dr. Yngve Öhrn and Dr. Erik Deumens, University of Florida.
Presented by Jerry Perez
Texas Tech University
[a, b] Orientation
H+ Projectile, Hydrogen 3
Before any jobs are submitted, the files must be prepared for running:
1. prepare the "endyne_H+HF_opt_pvdz.90-00.in"
2. optimize the "endyne_H+HF_opt_pvdz.90-00.in" by command "endyne endyne_H+HF_opt_pvdz.90-00.in > inin"
3. collect the zoca parameters by using collect.pe program and command "./collect.pe >outout"
4. prepare the "endyne_H+HF_run_pvdz.90-00.tmpl.in" and insert the zoca parameters from "outout" file
5. modify the "run" file to program path of input files
6. modify the endynejob file to handle output files
7. type "./run" to submit the job
8. type "qstat" to see the job