Mercurial > repos > bgruening > autodock_vina

comparison test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.log @ 2:18dec59e29ae draft

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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
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1:d9ee79230d31 2:18dec59e29ae
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.