Generating coordinates for Supporting Information - QChASM/Aaron GitHub Wiki

Aaron provides a utility, print_SI, for collecting coordinates for all structures studied. Simply run

 print_SI my_aaron_project.in 

where my_aaron_project.in is the Aaron input file for the reaction studied.

The coordinates will automatically be saved to SI_geometries.xyz in the current directory, but a specific output file may be specified using the -o or --output flag.