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ccsb-scripps / AutoDock-Vina

AutoDock Vina
http://vina.scripps.edu
Apache License 2.0
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Issue to run docking in batch process #190

Open Gufybilai opened 1 year ago

Gufybilai commented 1 year ago

An internal error occurred in D:\a\AutoDock-Vina\AutoDock-Vina\src\lib\tree.h(101).

I have run batch process script in python with glob module, but instead of going in serial it is skipping, like 0, then it hasn't done 1 and have done 2. Then i have run the error check and found the error, please take action and let me know what i can do. Regards Nawfel E: nawfel.abdullah@uq.edu.au

diogomart commented 1 year ago

Perhaps there's two atoms with the same coordinates in a ligand or in a flexible sidechain, or a branch keyword defining a bond with the same begin and end atom index, e.g., "BRANCH 5 5". Could you post the files needed to reproduce the issue?

abusulvech commented 9 months ago

e same coordinates in a ligand or in a flexible sidechain, or a branch keyword defining a bond with the same begin and end atom index, e.g., "B

I have the same problem? Could you solve it? How? Thank you!