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Add & improve documentation

Open L30nardoSV opened this issue 6 years ago • 0 comments

Caveats:

  1. https://github.com/ccsb-scripps/AutoDock-GPU/issues/20#issuecomment-502113557

It is possible that atom order in the reference ligand -xraylfile differs 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.

  1. https://github.com/ccsb-scripps/AutoDock-GPU/issues/20#issuecomment-502113557

Add -xraylfile information into README

L30nardoSV avatar Jun 14 '19 11:06 L30nardoSV