Implementing my own receptor using preconfigured example


I was using the Tutorial 1 - Preconfigured example, but decided to try and use my own receptor. I deleted the old pdbqt file that was used in the tutorial and changed it to the pdb file that I would like to use, and used OpenBabel to convert it to pdbqt (I had it where it would include the hydrogen as well as to generate 3D coordinates). I also changed the receptor location in the included qvina02_rigid_receptor1 and smina_rigid_receptor1 directory. However, when I start VirtualFlow, I see that the ligand is being processed, but is never shown as completed. I was wondering if there was anything else I should include when converting pdb to pdbqt file using OpenBabel, or if there’s other modifications I have to make from the preconfigured file in order to include my own receptors. Thank you!

Hi @eschoo ,

Regarding your receptor preparation, it sounds it should be working.

It is difficult to analyze your problem without more information.

Does VirtualFlow produce any output files in the output-files folder? Did you look into the log files in the workflow folder?