Mercurial > repos > marpiech > norwich_tools_docking2
comparison test-data/smina/output_smina @ 0:4cc079c67fab draft
planemo upload
| author | marpiech |
|---|---|
| date | Mon, 29 Aug 2016 08:34:42 -0400 |
| parents | |
| children |
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| -1:000000000000 | 0:4cc079c67fab |
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| 1 _______ _______ _________ _ _______ | |
| 2 ( ____ \( )\__ __/( ( /|( ___ ) | |
| 3 | ( \/| () () | ) ( | \ ( || ( ) | | |
| 4 | (_____ | || || | | | | \ | || (___) | | |
| 5 (_____ )| |(_)| | | | | (\ \) || ___ | | |
| 6 ) || | | | | | | | \ || ( ) | | |
| 7 /\____) || ) ( |___) (___| ) \ || ) ( | | |
| 8 \_______)|/ \|\_______/|/ )_)|/ \| | |
| 9 | |
| 10 | |
| 11 smina is based off AutoDock Vina. Please cite appropriately. | |
| 12 | |
| 13 Weights Terms | |
| 14 -0.035579 gauss(o=0,_w=0.5,_c=8) | |
| 15 -0.005156 gauss(o=3,_w=2,_c=8) | |
| 16 0.840245 repulsion(o=0,_c=8) | |
| 17 -0.035069 hydrophobic(g=0.5,_b=1.5,_c=8) | |
| 18 -0.587439 non_dir_h_bond(g=-0.7,_b=0,_c=8) | |
| 19 1.923 num_tors_div | |
| 20 | |
| 21 Using random seed: 1000 | |
| 22 | |
| 23 0% 10 20 30 40 50 60 70 80 90 100% | |
| 24 |----|----|----|----|----|----|----|----|----|----| | |
| 25 *************************************************** | |
| 26 | |
| 27 mode | affinity | dist from best mode | |
| 28 | (kcal/mol) | rmsd l.b.| rmsd u.b. | |
| 29 -----+------------+----------+---------- | |
| 30 1 -13.1 0.000 0.000 | |
| 31 2 -10.8 3.323 12.330 | |
| 32 3 -10.8 2.536 12.516 | |
| 33 4 -10.5 1.633 13.600 | |
| 34 5 -10.5 3.275 13.575 |