Comments (4)
mdewergi
commented on June 20, 2024
Hi!
Is there anyone checking issues down here or should I contact Stefan directly for these ?
Many thanks
Marc
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Albkat
commented on June 20, 2024
Hello,
I look through the issues time to time, but it is better to address the person who implemented the docking.
@cplett, could you have a look at this?
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mdewergi
commented on June 20, 2024
Hi Albert, issues reported by Ulysse are very important for his thesis. Can you on your side have a look to the 1032?
Many thanks
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cplett
commented on June 20, 2024
Hi,
it seems that some structures were generated where the GFN2-xTB optimization failed. You may either use the reasonably optimized structures (found in the file optimized_structures.xyz) or try GFN1-xTB for the final geometry optimizations.
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