Flexible docking tutorial : no HD map file after autogrid4

ccsb-scripps / AutoDock-Vina

AutoDock Vina

http://vina.scripps.edu

Apache License 2.0

596 stars 209 forks source link

Flexible docking tutorial : no HD map file after autogrid4 #312

Open Kapalisuri opened 4 months ago

Kapalisuri commented 4 months ago

Dear all, I am trying to perform flexible docking, my HD Map files are not generating. I thought thre is an error in the ligand files and hence I prepared the ligand files using script in the mgltools such as repair_ligand4.py and prepare_ligand4.py. Still the error is not getting fixed. Can you help me out.

Regards Kapali

rwxayheee commented 4 months ago

Hi @Kapalisuri Did you request a HD map to be generated by autogrid4? If your ligand or flexible residues contain HD, then HD should be put under ligand_type. If you could share your input files, i can take a look!