Multiple ligands docking

[pnakliang]

I would like to ask if Vina-GPU-2.0 can perform Multiple ligands docking like Vina? if Yes, how to write the config file or submit the job? I have tried to do it like Vina: Vina-GPU2.0+ --config config.txt --receptor rep.pdbqt --ligand ligand1.pdbqt ligand2.pdbqt --out test1.pdbqt

it did not work.

[dinghezier]

Vina-GPU+ can perform Multiple ligands docking. You can run ./Vina-GPU+ --config ./input_file_example/config.txt. './test' file includes all ligand files. The details of the config.txt file are as follows.

_receptor = ./input_file_example/2bm2_protein.pdbqt ligand_directory = ./test center_x = 40.415 center_y = 110.986 center_z = 82.673 size_x = 30 size_y = 30 sizez = 30 thread = 8000