Mercurial > repos > bgruening > autodock_vina
comparison 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 |
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date | Fri, 03 Jun 2016 16:49:49 -0400 |
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1:d9ee79230d31 | 2:18dec59e29ae |
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1 ################################################################# | |
2 # If you used AutoDock Vina in your work, please cite: # | |
3 # # | |
4 # O. Trott, A. J. Olson, # | |
5 # AutoDock Vina: improving the speed and accuracy of docking # | |
6 # with a new scoring function, efficient optimization and # | |
7 # multithreading, Journal of Computational Chemistry 31 (2010) # | |
8 # 455-461 # | |
9 # # | |
10 # DOI 10.1002/jcc.21334 # | |
11 # # | |
12 # Please see http://vina.scripps.edu for more information. # | |
13 ################################################################# | |
14 | |
15 Reading input ... done. | |
16 Setting up the scoring function ... done. | |
17 Analyzing the binding site ... done. | |
18 Using random seed: 1 | |
19 Performing search ... done. | |
20 Refining results ... done. | |
21 | |
22 mode | affinity | dist from best mode | |
23 | (kcal/mol) | rmsd l.b.| rmsd u.b. | |
24 -----+------------+----------+---------- | |
25 1 0.0 0.000 0.000 | |
26 2 0.0 3.859 6.800 | |
27 3 0.0 2.967 4.947 | |
28 4 0.0 7.373 9.992 | |
29 5 0.0 10.065 12.509 | |
30 6 0.0 9.552 11.270 | |
31 7 0.0 4.758 7.761 | |
32 8 0.0 8.908 10.819 | |
33 9 0.0 4.989 6.808 | |
34 10 0.0 6.560 9.146 | |
35 11 0.0 4.373 7.846 | |
36 12 0.0 5.905 8.469 | |
37 13 0.0 12.324 14.703 | |
38 14 0.0 5.481 8.276 | |
39 15 0.0 4.529 7.709 | |
40 16 0.0 2.548 5.281 | |
41 17 0.0 7.043 9.534 | |
42 18 0.0 5.414 7.921 | |
43 19 0.0 5.737 8.627 | |
44 20 0.0 2.715 4.755 | |
45 Writing output ... done. |