A Bash script to submit batch jobs and batch OpenMPI jobs to the ab initio ORCA software. Automatically checks for syntax errors in input files, and can also identify ORCA runtime crashes. Provides a list of failed ORCA jobs at the end for easy troubleshooting. Organizes ORCA files into individual directories. Created by Rac Mukkamala
A Bash script to submit batch jobs to ORCA, OpenBabel, MGLTools, and Autodock Vina. Automatically checks for syntax errors in ORCA input files, and can also identify ORCA runtime crashes. Organizes log files into individual directories, and creates an easy to read results summary text file. Created by Rac Mukkamala
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