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ccsb-scripps / AutoDock-Vina

AutoDock Vina
http://vina.scripps.edu
Apache License 2.0
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Batch mode with vinardo scoring function #233

Closed HaiLunP closed 10 months ago

HaiLunP commented 10 months ago

I have attempted to execute vina in batch mode with the vinardo scoring function using the following command: vina --receptor vinardo_4M5T_rot/4M5T_rot_rigid.pdbqt --flex 4M5T_rot_flex.pdbqt --batch ${io}/all_ligands/ZINC_world/pdbqt/* --config 4M5T_config.txt --dir results/ZINC_world --exhaustiveness 16 --num_modes 10 --cpu 32 --scoring vinardo

I am getting the following error: ERROR: Cannot do the global search. Affinity maps were not initialized.

Without batch mode, vina computes the maps internally. However, I would like to use batch mode so that maps do not need to be computed individually for each ligand. Is there a way to do this?

Thanks

diogomart commented 10 months ago

I think this is the same as in #186 and has been fixed, are you using the latest (v1.2.5) ?

HaiLunP commented 10 months ago

Sorry I missed #186. Will update to the latest version. Thanks!