Run local_only with explicit receptor atoms

[clockhart]

Hello,

Is it possible to optimize the ligand using explicit receptor atoms with the "local_only" command, similar to what happens at the end of global_search?

https://github.com/ccsb-scripps/AutoDock-Vina/blob/develop/src/lib/vina.cpp#L825 seems to only perform optimization using the grid.

Effectively, my use case is to try to split up global_search into 2 parts. First, I generate a list of poses with no_refine = true, skipping this final local optimization. Then, as a second step, I would like to go through those final poses and run local optimization just like at the end of global_search. This way, I can perform multiple runs of Vina, collect all the results together, manually remove redundant ligands, and then perform the final local optimization to get the final pose/score.

Help by the way seems to suggest that local_only should explicitly use receptor atoms if the receptor is present:

--no_refine
when --receptor is provided, do not use explicit receptor atoms (instead of precalculated grids) for: (1) local optimization and scoring after docking, (2) --local_only jobs, and (3) --score_only jobs

Thanks, Chris