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1 parent 8b8e6a8 commit 1c8be0eCopy full SHA for 1c8be0e
examples/commented/input.yml
@@ -74,7 +74,7 @@ rmg:
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species:
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- label: ethane
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smiles: CC
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- concentration: 1
+ concentration: [1, 1.75] # a concentration range can be defined (a length-2 list)
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reactive: true # optional, default: ``True``
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xyz: [ethane.log] # each entry could be a string/dictionary XYZ format or a file path to parse the information from
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seed_all_rads: ['radical', 'alkoxyl', 'peroxyl'] # radical derivatives that will be added the RMG input file
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