DeltaGroupNJUPT / Vina-GPU-2.1

Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening
Apache License 2.0
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why Default box size is only can be set at 30*30*30 ? #11

Open vaghasiyautsav opened 7 months ago

vaghasiyautsav commented 7 months ago

I have receptor where grid box size is going upto 404090. So i received this error. Is ther any way i can do docking with this grid size.

`WARNING: The search space volume > 27000 Angstrom^3 (See FAQ) Using virtual sreening mode

Output will be in the directory ./test2_out Reading input ... done. Setting up the scoring function ... done. Using heuristic search_depth Analyzing the binding site ... done. GPU Platform: NVIDIA CUDA GPU Device: NVIDIA GeForce GTX 1650 Using random seed: 189892838

An error occurred: relation too large!.

Please contact the author, Jiansheng Wu jansen@njupt.edu, so that this problem can be resolved. The reproducibility of the error may be vital, so please remember to include the following in your problem report:

Thank you! `