Mercurial > repos > bgruening > autodock_vina
view test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.log @ 3:65ffed035ca8 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 5f1e53104d11817b9f1f93c4df17b77c80bd7472
| author | bgruening |
|---|---|
| date | Sat, 04 Jun 2016 12:36:59 -0400 |
| parents | 18dec59e29ae |
| children |
line wrap: on
line source
################################################################# # 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.