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Allow QCG site directed solvation #226

Merged
merged 5 commits into from
Sep 25, 2023
Merged

Allow QCG site directed solvation #226

merged 5 commits into from
Sep 25, 2023

Commits on Aug 28, 2023

  1. Make final GFN2 optimizations in QCG optional

    @cplett
    cplett committed Aug 28, 2023
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  2. Small QCG Bugfix

    @cplett
    cplett committed Aug 28, 2023
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Commits on Sep 12, 2023

  1. Allow solvation at defined position via directed docking

    @cplett
    cplett committed Sep 12, 2023
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  2. Updating the help printout 

    Signed-off-by: cplett <82893466+cplett@users.noreply.github.com>
    @cplett
    cplett committed Sep 12, 2023
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Commits on Sep 25, 2023

  1. Merge branch 'master' into QCG_1

    @pprcht
    pprcht authored Sep 25, 2023
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