After docking it always produces a different docking pose, even though the num mode is set to 9. How do I change the docking pose so that it always produces 8 poses?
Good questions., thank you. The reason you can get different poses is that Vina is using different random seeds. You can pass [--seed arg] to get the same results for every run. You can modify PyRx to pass this seed argument as I mentioned in this tread.
How much difference do you see in the Binding energy or the docking pose between different runs?
Regarding num mode, in PyRx 0.9.3 , I've added a new feature so you can set num modes in the GUI. You can set this number to one, to get only one final pose in the output. The fewer poses doesn't produce better results. Vina produces the same results for the binding energy regardless of the number of modes. This number controls how many results Vina prints in the end. If you care about the best result, you can set this number to 1.
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After docking it always produces a different docking pose, even though the num mode is set to 9. How do I change the docking pose so that it always produces 8 poses?
Is the less poses produced the better or what?
thank you.
Good questions., thank you. The reason you can get different poses is that Vina is using different random seeds. You can pass [--seed arg] to get the same results for every run. You can modify PyRx to pass this seed argument as I mentioned in this tread.
How much difference do you see in the Binding energy or the docking pose between different runs?
Regarding num mode, in PyRx 0.9.3 , I've added a new feature so you can set num modes in the GUI. You can set this number to one, to get only one final pose in the output. The fewer poses doesn't produce better results. Vina produces the same results for the binding energy regardless of the number of modes. This number controls how many results Vina prints in the end. If you care about the best result, you can set this number to 1.