Hi, I'm trying to perform something around 1000 dockings for my protein x ligand matrix.
And for all of them, I want to recieve 100 conformation modes. But sometimes, I recieve less (for example 98).
My command in loop:
I don't know that that can be exactly guaranteed, but the reason you get less is the RMSD filtering to remove duplicates. Setting --min_rmsd_filter 0 should result in closer to what you want.
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Hi, I'm trying to perform something around 1000 dockings for my protein x ligand matrix.
And for all of them, I want to recieve 100 conformation modes. But sometimes, I recieve less (for example 98).
My command in loop:
Do you know what can i change to obtain exactly 100 modes per docking?
Maciek
I don't know that that can be exactly guaranteed, but the reason you get less is the RMSD filtering to remove duplicates. Setting
--min_rmsd_filter 0should result in closer to what you want.thanks, but it still doesn't solve my problem. it is better but it is still difficult to achieve the expected amount
okay XD it's stupid but it works. I made a loop which runs docking until we get 100 modes