Yes its very easy . I thinks you are do it
and is very unlikely to exist) the NEB will relax to the nearest actual reaction pathway (e.g. A + B ---> E, then E + C ---> D).
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- Tue Dec 13, 2016 12:16 pm
- Forum: VTSTTools
- Topic: Can you calculate the reaction barrier for a reaction with 3 reactants directly using NEB?
- Replies: 2
- Views: 10984