High negative score with Vina

[cpayal]

I suspect this could be related to the issue raised earlier #68 , but I still see the problem:

Version: AutoDock Vina v1.2.3 OS : Linux (Ubuntu 2022) usage : vina --receptor rigid_rec.pdbqt --flex flex_rec.pdbqt --batch input_pdbqts/Z1*.pdbqt --config dock.config --exhaustiveness 8 --dir flex_results/ --cpu 8 --verbosity 2 >> flex_verbose1.log

Vina output pdbqt:

MODEL 1
REMARK VINA RESULT: -46687.173      0.000      0.000
REMARK INTER + INTRA:     4658906.646
REMARK INTER:                 -12.948
REMARK INTRA:             4658919.595
REMARK UNBOUND:           4719240.480
REMARK  Name = Z653910660

However, shouldn't the intermolecular interactions be printed as results ? A related output pdbqt is attached here.

Thanks

[diogomart]

Thank you for reporting. Could you share the input files to reproduce? If not, could you try without the --flex to see if it still happens?

[diogomart]

Probably fixed by c1217c1ac7f5cfdd5931eba01f187dd967969c16.