Regarding atom error

[aashuph16221]

Hello,

I have compiled AutoDock-Vina-GPU-2.1, which is running perfectly with the test cases. However, when I use it with my selected ligands, I encounter the following error:

Parse error on line 18 in file "/home/aashish/docking_system/ligand/002_ligand.pdbqt": ATOM syntax incorrect: "B" is not a valid AutoDock type. Note that AutoDock atom types are case-sensitive.

Could you please help me resolve this issue? Vina CPU is running perfectly fine, but I’m unsure how to fix this problem.

Thank you.

Regards,
Aashish