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QuickVina-W blind docking supported? #31

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daheym opened this issue Jun 4, 2024 · 1 comment
Open

QuickVina-W blind docking supported? #31

daheym opened this issue Jun 4, 2024 · 1 comment

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@daheym
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daheym commented Jun 4, 2024

Hi, thanks a lot for making your code accessible!

I was wondering if your implementation of QuickVina-W supports blind docking? In the QuickVina-W docs it says to set the docking box to WIDE, but I did not find anything about this option in your QuickVina-W options. Thanks

@Glinttsd
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Glinttsd commented Jun 7, 2024

Hi, blind docking is not supported in QuickVina-W in the case that the docking box is way too large.

You can use COACH-D to first identify the potential docking box and perform docking accordingly.

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