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ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
43 stars 22 forks source link

Consolidate rotors if they are on a linear part of a molecule #291

Open alongd opened 4 years ago

alongd commented 4 years ago

Currently ARC will treat a molecule like OC#CC#CS image

As having 3 rotors, where in fact due to the linear motif it only has one(!)

alongd commented 4 years ago

As discussed with @rwest, these cases might require a better statmech treatment since there are two rotatable single bonds in a single rotor (an Arkane issue). We also need to carefully decide which atoms are the pivots, so the moment of inertia is determined correctly.