Vina runtime error: The ligand is outside the grid box

ccsb-scripps / AutoDock-Vina

AutoDock Vina

http://vina.scripps.edu

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Vina runtime error: The ligand is outside the grid box #309

Open srilekha1993 opened 6 months ago

srilekha1993 commented 6 months ago

I have tried with 5 lignads(such as 5wl0,1jla,1aet,5tim,4fev) for Vina GPU with the center values and box volume(x,y,x) which worked fine while in Autodock Vina CPU(for 1.2.5) with corrosponding value of center and box volume showing ligand outside the grid box error while for Autodock Vina CPU(1.2.2) version it works fine. May i know the reason behind this?

rwxayheee commented 6 months ago

Hi @srilekha1993 It might be due to commit 706479e which happened after v1.2.2 to address #31. Also, the checking only occurs when doing --score_only (for single-point evaluation) or --local_only (for local search), but not in regular docking (global search) when without these options.