Open davidfarinajr opened 4 years ago
There are a lot of options for Kinetics and ThermoJob (optimize, conformer rmsd/energy cutoff, single_point, arkane,etc.). We could make this better by creating input files, similar to how Arkane works.
Potentially expand this so a user can specify an RMG-created model and run calculations on all reactions present in that model. (AutoScience? @rwest)
There are a lot of options for Kinetics and ThermoJob (optimize, conformer rmsd/energy cutoff, single_point, arkane,etc.). We could make this better by creating input files, similar to how Arkane works.