Why is smina faster than vina for the score_only and local_only mode?

[Xu Youjun]

Hi Koes,

I did a comparison between vina and smina for score_only and local_only mode.

1. score_only comparison
   !time externals/vina_v1.2.3.1 --config data/case-1/vina_docking_conf.in --ligand data/tmp8jk71etz_rdk.bestscore.pdbqt --score_only
   real 0m3.377s
   user 0m2.330s
   sys 0m1.047s

!time externals/smina.static --config data/case-1/vina_docking_conf.in --ligand data/tmp8jk71etz_rdk.bestscore.pdbqt --score_only
real 0m0.116s
user 0m0.100s
sys 0m0.016s

1. local_only comparison
   !time externals/vina_v1.2.3.1 --config data/case-1/vina_docking_conf.in --ligand data/tmp8jk71etz_rdk.bestscore.pdbqt --lcoal_only
   real 0m3.383s
   user 0m2.335s
   sys 0m1.048s

!time externals/smina.static --config data/case-1/vina_docking_conf.in --ligand data/tmp8jk71etz_rdk.bestscore.pdbqt --lcoal_only
real 0m0.141s
user 0m0.113s
sys 0m0.027s

Thus, I am very curious about why smina run much faster than vina for the score_only and local_only mode.
I checked the source code for the vina score terms, but nothing to find. Would you help me know more about this improvement?

Youjun Xu

[David Koes]

I don't have time to look through the code to verify, but I would guess we don't do the precalculation of the grid based potentials if they won't be needed for docking.