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ccsb-scripps / AutoDock-GPU

AutoDock for GPUs and other accelerators
https://ccsb.scripps.edu/autodock
GNU General Public License v2.0
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How to get the docking result with various conformation. #246

Closed SejeongPark8354 closed 11 months ago

SejeongPark8354 commented 11 months ago

I'm currently conducting virtual screening much more efficiently thanks to your amazing development work, for which I'm very grateful. I have a question regarding my use of AutoDock-GPU.

Currently, I'm generating random conformers using rdkit and then performing UFF optimization before using them as input for AutoDock-GPU. Sometimes, the molecule conformations I obtain from the AutoDock-GPU docking results seem too limited.

Are there any settings changes or other approaches within AutoDock-GPU I could try, besides using a variety of conformations as input? Any advice you could provide on this matter would be greatly appreciated.

diogomart commented 11 months ago

Hello, I suggest: --nrun 256 --nev 64000 --rmstol 1.0

SejeongPark8354 commented 11 months ago

Thank you for your fast response. I will try this.