High scoring values in run_dock.vsx.sh screening with Centroid ligands

[narek-abelyan]

Dear OpenVS developers, Thank you very much for developing and maintaining this project!
I have a question regarding running the screening using the run_dock.vsx.sh script. In my case, when processing ligands from the Centroid dataset, I am getting very large values for the following scoring metrics: total_score, cart_bonded, complexscore, and dG. An example output is shown below:

SCORE: total_score score -TdS cart_bonded complexscore dG
SCORE: 9332.327 9332.327 18.626 9686.530 9332.328 -2.282
SCORE: 9338.924 9338.924 17.367 9688.138 9338.925 -4.974

Before running the screening, I performed system relaxation using the FastRelax protocol with coordinate constraints, following the recommendations from the related publication. The command I used was:

relax.linuxgccrelease
-s 8c30_0001.lig.pdb
-extra_res_fa RF8c30_c8_lig.params
-relax:fast
-relax:coord_constrain_sidechains
-relax:constrain_relax_to_start_coords
-nstruct 5

I would like to clarify if I am performing the preparation steps correctly, and why I might be seeing such unusually high scoring values in my experiment? Are there common reasons or mistakes that could cause this behavior?

Thank you in advance for your help!