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ccsb-scripps / AutoDock-Vina

AutoDock Vina
http://vina.scripps.edu
Apache License 2.0
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An IndexError occurred after using dry.py in hydrated docking #182

Closed ChemBioMax closed 1 year ago

ChemBioMax commented 1 year ago

Hello, everyone. I have used a standard protocol listed in this artical (doi: 10.1038/nprot.2016.051) to carry out docking with explict waters. When my docking finished, I used dry.py to extract and score my results. But it reminded me there were an error showed as below. As a result, I can't get the file called ligand_LELC_DRY_SCORED.pdbqt. How to solve this problem?

Traceback (most recent call last): File "dry.py", line 1194, in harvest, affinity = getpoints(grid, coord(w), distance = 1.0) # angstroms File "dry.py", line 739, in getpoints harvesting.append( data[z,y,x] ) IndexError: index 61 is out of bounds for axis 2 with size 61

TANGLi83-star commented 1 year ago

Yes, I encountered the same issue, please tell me your final solution, thanks!

diogomart commented 1 year ago

Fixed in #202. Thanks @domiko96 :+1: