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Issue to run docking in batch process

Open Gufybilai opened this issue 1 year ago • 2 comments

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: [email protected]

Gufybilai avatar Apr 05 '23 17:04 Gufybilai

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?

diogomart avatar Jun 10 '23 18:06 diogomart

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!

abusulvech avatar Oct 11 '23 17:10 abusulvech