aISS update #1089
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aISS update #1089
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cplett
commented
Aug 19, 2024
cplett
commented
- Bug fixes for the aISS docking module related to Segfaults in aISS submodule with precompiled release 6.7.1 #1078 and Dock module not working in xtb v6.7.1 #1079
- Ensuring that the correct charges and coordination numbers are used for the GFN1-xTB and GFN2-xTB calculations during the aISS docking algorithm
Signed-off-by: cplett <82893466+cplett@users.noreply.github.com>
Signed-off-by: cplett <82893466+cplett@users.noreply.github.com>
This was referenced Aug 19, 2024
Signed-off-by: cplett <82893466+cplett@users.noreply.github.com>
Signed-off-by: cplett <82893466+cplett@users.noreply.github.com>
Signed-off-by: cplett <82893466+cplett@users.noreply.github.com>
marcelmbn
approved these changes
Sep 2, 2024
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