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Pass bond parameters from topology to homolysis plugin #368

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ehhartmann opened this issue Feb 15, 2024 · 0 comments
Open

Pass bond parameters from topology to homolysis plugin #368

ehhartmann opened this issue Feb 15, 2024 · 0 comments

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@ehhartmann
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At the moment the ffbonded file is used. With grappa this could lead to wrong assignments of bond parameters and therefore bad predictions, especially around radicals.
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@ehhartmann