An internal error ocurred

Scoring and Minimization with AutoDock Vina

Status: Beta

Brought to you by: dkoes

An internal error ocurred

Forum: Help and Feedback

Creator: Aaron E. Jaime

Created: 2022-11-17

Updated: 2022-11-28

Aaron E. Jaime - 2022-11-17

Hello everyone!
I'm having trouble running some data with smina.

The EXACT error message displayed: An internal error occurred in d:\bld\smina_1612000395592\work\src\lib\tree.h(133).

Version is : smina 2020.12.10 conda-forge:b08c07c Built Jan 30 2021. Based on AutoDock Vina 1.1.2.

Im running data in Windows OS 11 64x.
Here are the commands I'm using:
$ smina -r prot.pdbqt -l ligs_pdbqt/CS1.pdbqt -o CS1_docked.pdbqt --log CS1_docked.log --center_x -11.7835 --center_y 204.09 --center_z 113.75 --size_x 14.7614 --size_y 13.3015 --size_z 13.5984

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David Koes - 2022-11-17

Can you provide the input files?

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Aaron E. Jaime - 2022-11-18

Thank you, sorry for the delay.

Here I attach the ligand (CS10) and the receptor (5a14).

5a14_PROT.pdbqt

CS101.pdbqt

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David Koes - 2022-11-28

All the atoms of your ligand are at the origin. You need to provide a valid conformer.

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