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An error during docking with pdbqt file of the ligand generated by mgltools #404

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karinaecomp opened this issue Feb 28, 2025 · 1 comment

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@karinaecomp
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Error message: An internal error occurred in ../../../src/lib/parse_pdbqt.cpp(69).
Version: 1.2.7
Ubuntu

Config:
receptor = receptor.pdbqt
ligand = ligand.pdbqt
center_x = 19.320
center_y = -1.727
center_z = 12.232
size_x = 40
size_y = 48
size_z = 42
exhaustiveness = 128
out = result.pdbqt

Receptor : pdbqt - generated with mgltools
Ligand: pdbqt - prepared with mgltools

-- when I generated the pdbqt of the ligand with obabel, the docking simulation worked. The problem was with the pdbqt file of the ligand prepared with mgltools.

@diogomart
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Could you post the ligand file?

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