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input file for Job #65

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davidfarinajr opened this issue Mar 9, 2020 · 1 comment
Open

input file for Job #65

davidfarinajr opened this issue Mar 9, 2020 · 1 comment

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

@nateharms nateharms mentioned this issue Jun 9, 2020
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@nateharms @davidfarinajr