  PDB entry	ligand		fast 	slow		HAS_SPEC
  --------------------------------------------------------------------
  3erd.pdb	des.xyz		 4 min	10 min 		1
  4dfr.pdb	mtx.xyz		 4 min	 7 min 		0
  1err.pdb	ral.xyz		 6 min 	15 min 		1
  1x7e.pdb	244.xyz		 3 min   7 min		1
  5ccr.pdb	4zt.xyz		 6 min	12 min 		0 (useOld == 0)
  3k3e.pdb	pdba.xyz	 2 min   3 min	 	0 
  4isi.pdb	1gg.xyz		 2 min 	14 min		0 (useOld == 1)
  7ndo.pdb	ral.xyz		25 min	25 min 		1
  2qxs.pdb	ral.xyz		11 min	15 min 		1
  1a28.pdb      str.xyz		 8 min	 8 min   	1
  1a52.pdb      est.xyz		 3 min	 7 min 		1
  --------------------------------------------------------------------


* = No solution

  --------------------------------------------------------------------
  3erd.pdb	des.xyz		 4 min	10 min 		16682  (1)
  4dfr.pdb	mtx.xyz		 4 min	 7 min 		212162 (2)
  1err.pdb	ral.xyz		 6 min 	15 min 		8874   (1)
  1x7e.pdb	244.xyz		 3 min   7 min		9500   (1)
  5ccr.pdb	4zt.xyz		 6 min	12 min 		16215  (2)
  3k3e.pdb	pdba.xyz	 2 min   3 min	 	351990 (3)
  4isi.pdb	1gg.xyz		 2 min 	14 min		0 (useOld == 1)
  7ndo.pdb	ral.xyz		25 min	25 min 		61424  (1)
  2qxs.pdb	ral.xyz		11 min	15 min 		72894  (1)
  1a28.pdb      str.xyz		 8 min	 8 min   	1
  1a52.pdb      est.xyz		 3 min	 7 min 		34619  (2)
  --------------------------------------------------------------------
 ( )	compressed ntris
 (2)	Calcschint: ntris
 (3)	aft 2nd gen_triples: ntris
 (3)	compressed ntris

4isi.pdb: OptTris --> RotTri
Tussen optbef.mol2 en optdock.mol2, zit de meeste tijd:
20:16 --> 20:56

CalcSchIntold: ntris 23001 nolink 0


Write_Results: optbef.mol2
Write_Results: n 5981 Eopt 1

begin OptTris: ntris 289 took:

days -11546 hours -10 minutes -13 seconds -52
end OptTris: ntris 286 took:
days -11546 hours -10 minutes -13 seconds -52

Write_Results: optdock.mol2
Write_Results: n 286 Eopt 1

after #MapConformers 1 ntris 229

Write_Results: mconformersa.mol2

Write_Results: n 229 Eopt 1

end Map_Conformers: ntris 229 took:

days 0 hours 0 minutes 0 seconds 0
o
Write_Results: mconformersb.mol2

Write_Results: n 125 Eopt 1

FilterTris took:

days 0 hours 0 minutes 39 seconds 44


begin Loop_Opt_Dih: ntris 58 took:

days 0 hours 0 minutes 0 seconds 0


Loop_Opt_Dih: ndih 11

end Loop_Opt_Dih: ntris 58 took:

days 0 hours 0 minutes 0 seconds 0

bef dockdih write:

Write_Results: dockdih.mol2

Write_Results: n 58 Eopt 1

TriArr[  6]:
etot = -35.525002
e12 -35.525 eint -252.945

begin Conformers_Energies: ntris 19 took:

days 0 hours 0 minutes 0 seconds 0


end Conformers_Energies: ntris 19 took:

days 0 hours 0 minutes 0 seconds 0


ntris 3 dckout dock.mol2

