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verified publisher icon ReactionMechanismGenerator

input file for Job

Open davidfarinajr opened this issue 5 years ago • 1 comments

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.

davidfarinajr avatar Mar 09 '20 19:03 davidfarinajr

Potentially expand this so a user can specify an RMG-created model and run calculations on all reactions present in that model. (AutoScience? @rwest)

ndharms avatar Jun 09 '20 15:06 ndharms