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force non-bonding between two atoms #403

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ripes72 opened this issue Feb 27, 2025 · 0 comments
Open

force non-bonding between two atoms #403

ripes72 opened this issue Feb 27, 2025 · 0 comments
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@ripes72
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ripes72 commented Feb 27, 2025

Hi,

I am trying to explore a zwitterionic structure obtained after O-C bond breaking.
This should be a reactive intermediate of a reaction. I could isolate it after a bond length scan,
However, when I try to further explore this zwitterion (I would be interested in its conformational entropy),
unavoidably the bond is reformed and I get a topology change error.
Is there a way to add a constraint specifying that a certain bind should NOT be formed?

Thanks

@ripes72 ripes72 added the question Further information is requested label Feb 27, 2025
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