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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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Inconsistent number of resnames compared to ligands! #261

Closed sustech-cym closed 2 months ago

sustech-cym commented 2 months ago

Hi，

Thanks for the amazing procedure. Here is a small questions when using filelist.

my input is: ../bin/autodock_gpu_256wi -ffile ./p/p.maps.fld -B filelist I also try this and get same error ../bin/autodock_gpu_256wi -B filelist

and my filelist looklike:

./p/p.maps.fld
1d_3d1.pdbqt
1d_3d10.pdbqt
1d_3d100.pdbqt
1d_3d1000.pdbqt
1d_3d10000.pdbqt
...

What I got is 

AutoDock-GPU version: v1.5.3-73-gf5cf6ffdd0c5b3f113d5cc424fabee51df04da7e

Error: Inconsistent number of resnames (1) compared to ligands (1977012)!

The homepage said It is possible to only use one line to specify the Protein grid map file which means it will be used for all ligands. but it looks doesn't work in my case.

sustech-cym commented 2 months ago

As #250 Question solved with ./bin/autodock_gpu_256wi -ffile ./VSD_2nd_map/22VSD4.maps.fld -filelist ./input_pdbqt -D all