Mercurial > repos > bgruening > autodock_vina
diff test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.log @ 2:18dec59e29ae draft
planemo upload for repository https://github.com/leobiscassi/galaxytools/tree/autodock_vina_tools/chemicaltoolbox/autodock_vina commit a349cb4673231f12344e418513a08691925565d9
| author | bgruening |
|---|---|
| date | Fri, 03 Jun 2016 16:49:49 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.log Fri Jun 03 16:49:49 2016 -0400 @@ -0,0 +1,45 @@ +################################################################# +# If you used AutoDock Vina in your work, please cite: # +# # +# O. Trott, A. J. Olson, # +# AutoDock Vina: improving the speed and accuracy of docking # +# with a new scoring function, efficient optimization and # +# multithreading, Journal of Computational Chemistry 31 (2010) # +# 455-461 # +# # +# DOI 10.1002/jcc.21334 # +# # +# Please see http://vina.scripps.edu for more information. # +################################################################# + +Reading input ... done. +Setting up the scoring function ... done. +Analyzing the binding site ... done. +Using random seed: 1 +Performing search ... done. +Refining results ... done. + +mode | affinity | dist from best mode + | (kcal/mol) | rmsd l.b.| rmsd u.b. +-----+------------+----------+---------- + 1 0.0 0.000 0.000 + 2 0.0 3.859 6.800 + 3 0.0 2.967 4.947 + 4 0.0 7.373 9.992 + 5 0.0 10.065 12.509 + 6 0.0 9.552 11.270 + 7 0.0 4.758 7.761 + 8 0.0 8.908 10.819 + 9 0.0 4.989 6.808 + 10 0.0 6.560 9.146 + 11 0.0 4.373 7.846 + 12 0.0 5.905 8.469 + 13 0.0 12.324 14.703 + 14 0.0 5.481 8.276 + 15 0.0 4.529 7.709 + 16 0.0 2.548 5.281 + 17 0.0 7.043 9.534 + 18 0.0 5.414 7.921 + 19 0.0 5.737 8.627 + 20 0.0 2.715 4.755 +Writing output ... done.