diff test-data/smina/output_smina @ 2:bd50f811878f draft

planemo upload

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/smina/output_smina	Mon Aug 29 08:10:31 2016 -0400
@@ -0,0 +1,34 @@
+   _______  _______ _________ _        _______ 
+  (  ____ \(       )\__   __/( (    /|(  ___  )
+  | (    \/| () () |   ) (   |  \  ( || (   ) |
+  | (_____ | || || |   | |   |   \ | || (___) |
+  (_____  )| |(_)| |   | |   | (\ \) ||  ___  |
+        ) || |   | |   | |   | | \   || (   ) |
+  /\____) || )   ( |___) (___| )  \  || )   ( |
+  \_______)|/     \|\_______/|/    )_)|/     \|
+
+
+smina is based off AutoDock Vina. Please cite appropriately.
+
+Weights      Terms
+-0.035579    gauss(o=0,_w=0.5,_c=8)
+-0.005156    gauss(o=3,_w=2,_c=8)
+0.840245     repulsion(o=0,_c=8)
+-0.035069    hydrophobic(g=0.5,_b=1.5,_c=8)
+-0.587439    non_dir_h_bond(g=-0.7,_b=0,_c=8)
+1.923        num_tors_div
+
+Using random seed: 1000
+
+0%   10   20   30   40   50   60   70   80   90   100%
+|----|----|----|----|----|----|----|----|----|----|
+***************************************************
+
+mode |   affinity | dist from best mode
+     | (kcal/mol) | rmsd l.b.| rmsd u.b.
+-----+------------+----------+----------
+1       -13.1      0.000      0.000    
+2       -10.8      3.323      12.330   
+3       -10.8      2.536      12.516   
+4       -10.5      1.633      13.600   
+5       -10.5      3.275      13.575