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Charge compensation between intermediate states #71

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szaand opened this issue Jul 15, 2022 · 0 comments
Open

Charge compensation between intermediate states #71

szaand opened this issue Jul 15, 2022 · 0 comments
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@szaand
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szaand commented Jul 15, 2022

@sboresch I just realized while mutating two ligands of unequal charges that the intermediate states have a different overall charge (in my case intst 1 to 5 are neutral, 6 to 9 have a charge of 2) . I assume that is a problem for the subsequent analysis?
@szaand szaand mentioned this issue Jul 15, 2022
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@JohannesKarwou JohannesKarwou added the bug Something isn't working label Jan 27, 2023
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@JohannesKarwou @szaand