AutoDock-GPU
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Add & improve documentation
Caveats:
- https://github.com/ccsb-scripps/AutoDock-GPU/issues/20#issuecomment-502113557
It is possible that atom order in the reference ligand
-xraylfilediffers from atom order in the input ligand-lfile. If this is the case, and symmetry is turned off (-hsym 0), the RMSD will be calculated incorrectly. We may want to add this to the documentation.
- https://github.com/ccsb-scripps/AutoDock-GPU/issues/20#issuecomment-502113557
Add -xraylfile information into README