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DeltaGroupNJUPT / Vina-GPU

A heterogeneous OpenCL implementation of AutoDock Vina
Apache License 2.0
83 stars 20 forks source link

30x30x30 grid box #14

Open rousselene opened 2 years ago

rousselene commented 2 years ago

IS there a reason you choose 30x30x30 for the limitation of the grid box? I have some protein that require 126x126x126. What happen to the docking results if I change the xyz for these proteins to 30 to be able to use Vina_GPU?

Glinttsd commented 2 years ago

The 30x30x30 boundry is due to some memory limitations. Typically, 30x30x30 is enough if a docking pocket is determined. In your case, you could split the 126x126x126 box into some small 30x30x30 boxes, each of which has different docking center (center_x/y/z).