Mercurial > repos > bgruening > autodock_vina
view test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.log @ 4:3c8e86318a81 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit e1bdd1a326072b9c6a318863aabcba2d9918f787
author | bgruening |
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date | Mon, 12 Feb 2018 04:23:13 -0500 |
parents | 18dec59e29ae |
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################################################################# # 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.