[Info: 22:13:36.

026] Started Filelogger

[Info: 22:13:36.130] MVD build: MVD 2011.5.0.0 - 2011-12-02 - [WIN32]
[Info: 22:13:36.134] This software is licensed to: Shin Kaoju (Farmasi Unair)
[Info: 22:13:36.147] The license will expire on: Januari 01 2099
[Info: 22:13:36.147] Not possible to detect any CUDA devices. Got the following
error message: [35] CUDA driver version is insufficient for CUDA runtime version
[Info: 22:13:36.154] ElementTable with 104 elements loaded.
[Info: 22:13:36.155] Torsion Parameter Table with 76 entries loaded.
[Info: 22:13:36.156] getLigandPreparationTemplatePath returned: C:/Program
Files/Molegro/MVD/Misc/Data/PreparationTemplate.xml
[Info: 22:13:36.159] Reading Protein Preparation table.
[Info: 22:13:36.166] getRerankCoefficientsPath returned: C:/Program
Files/Molegro/MVD/Misc/Data/RerankingCoefficients.txt
[Info: 22:13:36.169] Loaded script from path: D:/Adefovir validasi8
[Info: 22:13:36.169] Parsing script: D:/Adefovir validasi8/script.mvdscript
[Info: 22:13:36.193] Script succesfully parsed.
[Info: 22:13:36.194] Setting Parser Settings: ignoreBonds: false combineFragments:
true useSybylForHybridization: true
[Info: 22:13:36.504] Loaded workspace D:/Adefovir validasi8/Unnamed_complex.mvdml
in 0.304 seconds.
[Info: 22:13:36.505] Workspace D:/Adefovir validasi8/Unnamed_complex.mvdml loaded.
[Info: 22:13:36.521] Using MolegroGridEvaluator.
[Info: 22:13:36.525] Found grid in workspace.
[Info: 22:13:36.526] Notice: MolegroGridEvaluator ignores cropdistance argument.
[Info: 22:13:36.528] Notice: MolegroGridEvaluator ignores hbond90 argument.
[Info: 22:13:36.529] Setting evaluator init
string:cropdistance=0;gridresolution=0.30;ligandes=false;sp2sp2bond=false;internalh
bond=true;hbond90=true;DisplaceWater=false
[Info: 22:13:36.531] You are using MolDock SE optimizer
[Info: 22:13:36.532] Creating MolDock SE instance.
[Info: 22:13:36.533] With the following evaluator: MolegroGridEvaluator
[Info: 22:13:36.535] Setting optimizer init
string:populationsize=50;cavity=true;creationEnergyThreshold=100;poseGenerator=10,1
0,30;recombine=true;maxsimplex=750;simplexsteps=300;simplexdistancefactor=1;cluster
threshold=1.00;keepmaxposes=5
[Info: 22:13:36.537] The random seed used for this session is: 2981505574
[Info: 22:13:36.538] Optimizer: MolDock SE params: populationsize=50,
randomizeligand=1, cavity=1, recombine=1, creationenergythreshold=100,
simplexdistancefactor=1, simplexsteps=300, stepsize=[0.6,1.66667,0.05,0.5],
mutatefactor=0.3, debug=0, preoptimize=0, mutate2=0, mutate1=0, deoptimize=0,
localoptimize=0, maxsimplex=750, posegenerator=[10,10,30]
[Info: 22:13:36.540] Evaluator: Grid Resolution: 0.3. Torsion scheme: 1 Damp
factor: 1 Include ligand electrostatics: No Use Sp2Sp2 bond term: No Skip
torsion term: No Use EPenal: Yes Use EIntra: Yes Use EInter: Yes Max
iterations: 1500 Ignore structural waters: No Ignore cofactors: No Tabu
Clustering: disabled, treshold: 2, penalty: 100, rmsd calc: id. SoftenPotential:
false
[Info: 22:13:36.542] Creating Docking Results file: D:/Adefovir
validasi8/DockingResults.mvdresults
[Info: 22:13:36.545] Notice: MolegroGridEvaluator ignores cropdistance argument.
[Info: 22:13:36.547] Notice: MolegroGridEvaluator ignores hbond90 argument.
[Info: 22:13:36.580] Docking ligand: TAE_1213 [A]
[Info: 22:13:36.581] Beginning run 1 out of 10.
[Info: 22:13:36.582] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 22:13:36.583] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 22:13:36.592] Reading 626 values.
[Info: 22:13:36.593] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 22:13:36.620] Reading 2378 values.
[Info: 22:13:36.621] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 22:13:36.642] Reading 1868 values.
[Info: 22:13:36.643] We are docking from the current active ligand: TAE_1213 [A]
[Info: 22:13:36.645] Started creating grid: Radius: 20, Resolution: 0.3, Points per
side: 133, Total points: 2352637, Layers: 5, Mem: 89.75.
[Info: 22:13:44.296] Created grid with 2352637 points, 1585 atoms, 107254794
entries written.
[Info: 22:13:44.297] Cavity information found in workspace.
[Info: 22:13:44.299] No cavity grid found. Creating new.
[Info: 22:13:44.304] After restricting cavities to search space region, 155 cavity
points are presents, 0 cavity points were discarded
[Info: 22:13:44.363] Found 3 automorphism(s) for TAE_1213 [A]
[Info: 22:13:44.511] Turning off construction of new poses. (iteration: 8)
[Info: 22:13:45.479] Iteration: 10. Lowest Energy: -169.92. RMSD: 4.47246
[Info: 22:13:45.683] Iteration: 20. Lowest Energy: -170.703. RMSD: 4.37489
[Info: 22:13:45.880] Iteration: 30. Lowest Energy: -174.612. RMSD: 4.67048
[Info: 22:13:46.265] Iteration: 50. Lowest Energy: -176.594. RMSD: 4.75687
[Info: 22:13:46.468] Iteration: 60. Lowest Energy: -177.805. RMSD: 4.74767
[Info: 22:13:46.672] Iteration: 70. Lowest Energy: -178.024. RMSD: 4.73031
[Info: 22:13:47.047] Iteration: 90. Lowest Energy: -178.09. RMSD: 4.74143
[Info: 22:13:47.242] Iteration: 100. Lowest Energy: -178.817. RMSD: 2.09501
[Info: 22:13:47.432] Iteration: 110. Lowest Energy: -180.438. RMSD: 2.17146
[Info: 22:13:47.627] Iteration: 120. Lowest Energy: -181.309. RMSD: 2.14999
[Info: 22:13:48.086] Iteration: 150. Lowest Energy: -182.69. RMSD: 2.1729
[Info: 22:13:48.220] Iteration: 160. Lowest Energy: -182.69. RMSD: 2.17302
[Info: 22:13:48.634] Iteration: 190. Lowest Energy: -183.297. RMSD: 2.17699
[Info: 22:13:49.366] Iteration: 250. Lowest Energy: -183.414. RMSD: 2.17839
[Info: 22:13:49.482] Iteration: 260. Lowest Energy: -183.743. RMSD: 2.18215
[Info: 22:13:49.797] Iteration: 290. Lowest Energy: -183.748. RMSD: 2.18304
[Info: 22:13:50.012] Iteration: 310. Lowest Energy: -183.772. RMSD: 2.18261
[Info: 22:13:50.288] Iteration: 330. Lowest Energy: -183.859. RMSD: 2.18127
[Info: 22:13:50.516] Iteration: 350. Lowest Energy: -183.864. RMSD: 2.18133
[Info: 22:13:50.636] Iteration: 360. Lowest Energy: -183.869. RMSD: 2.18102
[Info: 22:13:50.749] Iteration: 370. Lowest Energy: -183.881. RMSD: 2.18151
[Info: 22:13:51.074] Iteration: 400. Lowest Energy: -183.881. RMSD: 2.18148
[Info: 22:13:52.064] Iteration: 500. Lowest Energy: -183.881. RMSD: 2.18145
[Info: 22:13:52.382] Iteration: 530. Lowest Energy: -183.881. RMSD: 2.18148
[Info: 22:13:52.846] Iteration: 580. Lowest Energy: -183.881. RMSD: 2.18148
[Info: 22:13:53.446] Iteration: 660. Lowest Energy: -183.881. RMSD: 2.18148
[Info: 22:13:53.704] Iteration: 700. Lowest Energy: -183.881. RMSD: 2.18147
[Info: 22:13:53.892] Docking run finished (maximum iterations reached).
[Info: 22:13:53.895] Pose: 0 Name: TAE_1213 [A] Energy: -183.881 RMSD:
2.18147
[Info: 22:13:53.896] Pose: 1 Name: TAE_1213 [A] Energy: -178.468 RMSD:
4.70691
[Info: 22:13:53.902] Added ligand: TAE_1213 [A] 1 -183.881 2.18147
[Info: 22:13:53.905] Added ligand: TAE_1213 [A] 1 -178.468 4.70691
[Info: 22:13:53.918] Beginning run 2 out of 10.
[Info: 22:13:53.920] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 22:13:53.921] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 22:13:53.929] Reading 626 values.
[Info: 22:13:53.930] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 22:13:53.957] Reading 2378 values.
[Info: 22:13:53.959] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 22:13:53.980] Reading 1868 values.
[Info: 22:13:53.981] We are docking from the current active ligand: TAE_1213 [A]
[Info: 22:13:53.983] Cavity information found in workspace.
[Info: 22:13:53.984] Shared cavity grid found. Reusing it.
[Info: 22:13:54.189] Iteration: 10. Lowest Energy: -83.9377. RMSD: 3.45323
[Info: 22:13:54.236] Turning off construction of new poses. (iteration: 11)
[Info: 22:13:54.556] Iteration: 20. Lowest Energy: -163.214. RMSD: 2.15893
[Info: 22:13:54.753] Iteration: 30. Lowest Energy: -164.207. RMSD: 2.10488
[Info: 22:13:54.956] Iteration: 40. Lowest Energy: -175.183. RMSD: 2.06714
[Info: 22:13:55.351] Iteration: 60. Lowest Energy: -193.537. RMSD: 4.44899
[Info: 22:13:56.306] Iteration: 110. Lowest Energy: -201.801. RMSD: 4.38265
[Info: 22:13:56.511] Iteration: 120. Lowest Energy: -202.056. RMSD: 4.43278
[Info: 22:13:56.893] Iteration: 140. Lowest Energy: -202.358. RMSD: 4.39818
[Info: 22:13:57.095] Iteration: 150. Lowest Energy: -202.523. RMSD: 4.42415
[Info: 22:13:57.294] Iteration: 160. Lowest Energy: -202.604. RMSD: 4.41782
[Info: 22:13:57.494] Iteration: 170. Lowest Energy: -202.691. RMSD: 4.41723
[Info: 22:13:57.868] Iteration: 190. Lowest Energy: -202.76. RMSD: 4.40149
[Info: 22:13:58.068] Iteration: 200. Lowest Energy: -202.854. RMSD: 4.39977
[Info: 22:13:58.263] Iteration: 210. Lowest Energy: -202.976. RMSD: 4.39674
[Info: 22:13:58.444] Iteration: 220. Lowest Energy: -203.175. RMSD: 4.41226
[Info: 22:13:58.638] Iteration: 230. Lowest Energy: -203.384. RMSD: 4.40814
[Info: 22:13:58.823] Iteration: 240. Lowest Energy: -203.514. RMSD: 4.40693
[Info: 22:13:58.986] Iteration: 250. Lowest Energy: -203.553. RMSD: 4.40085
[Info: 22:13:59.164] Iteration: 260. Lowest Energy: -203.569. RMSD: 4.40626
[Info: 22:13:59.338] Iteration: 270. Lowest Energy: -203.577. RMSD: 4.40716
[Info: 22:13:59.750] Iteration: 300. Lowest Energy: -203.577. RMSD: 4.40729
[Info: 22:13:59.912] Iteration: 310. Lowest Energy: -203.577. RMSD: 4.40781
[Info: 22:14:00.022] Iteration: 320. Lowest Energy: -203.579. RMSD: 4.40874
[Info: 22:14:00.155] Iteration: 330. Lowest Energy: -203.58. RMSD: 4.40991
[Info: 22:14:00.249] Iteration: 340. Lowest Energy: -203.584. RMSD: 4.41125
[Info: 22:14:00.338] Iteration: 350. Lowest Energy: -203.584. RMSD: 4.41115
[Info: 22:14:00.411] Iteration: 360. Lowest Energy: -203.584. RMSD: 4.41116
[Info: 22:14:00.480] Iteration: 370. Lowest Energy: -203.584. RMSD: 4.41051
[Info: 22:14:00.588] Iteration: 390. Lowest Energy: -203.586. RMSD: 4.41051
[Info: 22:14:00.721] Iteration: 410. Lowest Energy: -203.588. RMSD: 4.41059
[Info: 22:14:00.769] Iteration: 420. Lowest Energy: -203.588. RMSD: 4.41033
[Info: 22:14:00.851] Iteration: 440. Lowest Energy: -203.588. RMSD: 4.40962
[Info: 22:14:00.913] Iteration: 450. Lowest Energy: -203.588. RMSD: 4.4097
[Info: 22:14:00.966] Iteration: 460. Lowest Energy: -203.589. RMSD: 4.4097
[Info: 22:14:01.016] Iteration: 470. Lowest Energy: -203.589. RMSD: 4.40968
[Info: 22:14:01.097] Iteration: 490. Lowest Energy: -203.589. RMSD: 4.4097
[Info: 22:14:01.141] Iteration: 500. Lowest Energy: -203.589. RMSD: 4.40975
[Info: 22:14:01.237] Iteration: 530. Lowest Energy: -203.589. RMSD: 4.40975
[Info: 22:14:01.260] Iteration: 540. Lowest Energy: -203.589. RMSD: 4.40991
[Info: 22:14:01.291] Iteration: 550. Lowest Energy: -203.589. RMSD: 4.40989
[Info: 22:14:01.339] Iteration: 570. Lowest Energy: -203.589. RMSD: 4.40987
[Info: 22:14:01.547] Docking run finished (maximum iterations reached).
[Info: 22:14:01.550] Pose: 0 Name: TAE_1213 [A] Energy: -203.589 RMSD:
4.40987
[Info: 22:14:01.553] Added ligand: TAE_1213 [A] 2 -203.589 4.40987
[Info: 22:14:01.567] Beginning run 3 out of 10.
[Info: 22:14:01.578] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 22:14:01.579] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 22:14:01.588] Reading 626 values.
[Info: 22:14:01.589] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 22:14:01.617] Reading 2378 values.
[Info: 22:14:01.618] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 22:14:01.640] Reading 1868 values.
[Info: 22:14:01.641] We are docking from the current active ligand: TAE_1213 [A]
[Info: 22:14:01.643] Cavity information found in workspace.
[Info: 22:14:01.644] Shared cavity grid found. Reusing it.
[Info: 22:14:01.852] Iteration: 10. Lowest Energy: -68.661. RMSD: 5.18148
[Info: 22:14:01.884] Turning off construction of new poses. (iteration: 11)
[Info: 22:14:02.959] Iteration: 20. Lowest Energy: -167.91. RMSD: 3.08851
[Info: 22:14:03.565] Iteration: 50. Lowest Energy: -168.696. RMSD: 3.04843
[Info: 22:14:03.767] Iteration: 60. Lowest Energy: -168.798. RMSD: 3.05405
[Info: 22:14:03.970] Iteration: 70. Lowest Energy: -168.845. RMSD: 3.05904
[Info: 22:14:04.186] Iteration: 80. Lowest Energy: -168.937. RMSD: 3.06605
[Info: 22:14:04.387] Iteration: 90. Lowest Energy: -168.947. RMSD: 3.06589
[Info: 22:14:04.589] Iteration: 100. Lowest Energy: -168.987. RMSD: 3.06099
[Info: 22:14:04.791] Iteration: 110. Lowest Energy: -169.009. RMSD: 3.06142
[Info: 22:14:05.188] Iteration: 130. Lowest Energy: -169.047. RMSD: 3.0608
[Info: 22:14:05.385] Iteration: 140. Lowest Energy: -169.055. RMSD: 3.05687
[Info: 22:14:05.748] Iteration: 160. Lowest Energy: -169.595. RMSD: 3.1232
[Info: 22:14:05.929] Iteration: 170. Lowest Energy: -169.767. RMSD: 3.13392
[Info: 22:14:06.097] Iteration: 180. Lowest Energy: -169.775. RMSD: 3.13595
[Info: 22:14:06.293] Iteration: 190. Lowest Energy: -169.781. RMSD: 3.13636
[Info: 22:14:06.480] Iteration: 200. Lowest Energy: -169.818. RMSD: 3.14748
[Info: 22:14:06.620] Iteration: 210. Lowest Energy: -169.87. RMSD: 3.15039
[Info: 22:14:06.928] Iteration: 230. Lowest Energy: -169.876. RMSD: 3.12667
[Info: 22:14:07.063] Iteration: 240. Lowest Energy: -169.946. RMSD: 3.12473
[Info: 22:14:07.214] Iteration: 250. Lowest Energy: -169.948. RMSD: 3.12307
[Info: 22:14:07.389] Iteration: 260. Lowest Energy: -169.971. RMSD: 3.12503
[Info: 22:14:07.533] Iteration: 270. Lowest Energy: -169.972. RMSD: 3.12814
[Info: 22:14:07.661] Iteration: 280. Lowest Energy: -169.978. RMSD: 3.12608
[Info: 22:14:07.911] Iteration: 300. Lowest Energy: -169.99. RMSD: 3.13279
[Info: 22:14:07.984] Iteration: 310. Lowest Energy: -169.997. RMSD: 3.13064
[Info: 22:14:08.087] Iteration: 320. Lowest Energy: -170. RMSD: 3.13315
[Info: 22:14:08.173] Iteration: 330. Lowest Energy: -170.017. RMSD: 3.13157
[Info: 22:14:08.245] Iteration: 340. Lowest Energy: -170.026. RMSD: 3.13183
[Info: 22:14:08.371] Iteration: 350. Lowest Energy: -170.841. RMSD: 3.17035
[Info: 22:14:08.541] Iteration: 360. Lowest Energy: -171.053. RMSD: 3.1676
[Info: 22:14:08.678] Iteration: 370. Lowest Energy: -171.164. RMSD: 3.17371
[Info: 22:14:08.801] Iteration: 380. Lowest Energy: -171.397. RMSD: 3.16472
[Info: 22:14:08.920] Iteration: 390. Lowest Energy: -171.402. RMSD: 3.16461
[Info: 22:14:09.029] Iteration: 400. Lowest Energy: -171.415. RMSD: 3.1681
[Info: 22:14:09.114] Iteration: 410. Lowest Energy: -171.442. RMSD: 3.16534
[Info: 22:14:09.192] Iteration: 420. Lowest Energy: -171.462. RMSD: 3.16338
[Info: 22:14:09.269] Iteration: 430. Lowest Energy: -171.487. RMSD: 3.16123
[Info: 22:14:09.351] Iteration: 440. Lowest Energy: -171.496. RMSD: 3.1636
[Info: 22:14:09.432] Iteration: 450. Lowest Energy: -171.499. RMSD: 3.16024
[Info: 22:14:09.547] Iteration: 460. Lowest Energy: -171.505. RMSD: 3.15971
[Info: 22:14:09.605] Iteration: 470. Lowest Energy: -171.514. RMSD: 3.16162
[Info: 22:14:09.788] Iteration: 490. Lowest Energy: -171.519. RMSD: 3.16117
[Info: 22:14:09.860] Iteration: 500. Lowest Energy: -171.519. RMSD: 3.16118
[Info: 22:14:09.913] Iteration: 510. Lowest Energy: -171.523. RMSD: 3.16235
[Info: 22:14:09.987] Iteration: 530. Lowest Energy: -171.526. RMSD: 3.16089
[Info: 22:14:10.041] Iteration: 540. Lowest Energy: -171.547. RMSD: 3.16188
[Info: 22:14:10.108] Iteration: 560. Lowest Energy: -171.554. RMSD: 3.16228
[Info: 22:14:10.136] Iteration: 570. Lowest Energy: -171.554. RMSD: 3.16222
[Info: 22:14:10.182] Iteration: 580. Lowest Energy: -171.556. RMSD: 3.16259
[Info: 22:14:10.255] Iteration: 610. Lowest Energy: -171.557. RMSD: 3.16272
[Info: 22:14:10.281] Iteration: 620. Lowest Energy: -171.558. RMSD: 3.16265
[Info: 22:14:10.324] Iteration: 630. Lowest Energy: -171.56. RMSD: 3.16177
[Info: 22:14:10.352] Iteration: 640. Lowest Energy: -171.565. RMSD: 3.16294
[Info: 22:14:10.411] Iteration: 660. Lowest Energy: -171.565. RMSD: 3.1626
[Info: 22:14:10.449] Iteration: 680. Lowest Energy: -171.565. RMSD: 3.16253
[Info: 22:14:10.461] Iteration: 690. Lowest Energy: -171.566. RMSD: 3.16228
[Info: 22:14:10.489] Iteration: 710. Lowest Energy: -171.566. RMSD: 3.16239
[Info: 22:14:10.685] Docking run finished (maximum iterations reached).
[Info: 22:14:10.712] Pose: 0 Name: TAE_1213 [A] Energy: -171.566 RMSD:
3.16239
[Info: 22:14:10.714] Pose: 1 Name: TAE_1213 [A] Energy: -157.943 RMSD:
2.98305
[Info: 22:14:10.717] Added ligand: TAE_1213 [A] 3 -171.566 3.16239
[Info: 22:14:10.720] Added ligand: TAE_1213 [A] 3 -157.943 2.98305
[Info: 22:14:10.735] Beginning run 4 out of 10.
[Info: 22:14:10.736] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 22:14:10.737] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 22:14:10.746] Reading 626 values.
[Info: 22:14:10.747] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 22:14:10.778] Reading 2378 values.
[Info: 22:14:10.779] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 22:14:10.806] Reading 1868 values.
[Info: 22:14:10.807] We are docking from the current active ligand: TAE_1213 [A]
[Info: 22:14:10.810] Cavity information found in workspace.
[Info: 22:14:10.811] Shared cavity grid found. Reusing it.
[Info: 22:14:11.019] Iteration: 10. Lowest Energy: -89.05. RMSD: 6.2449
[Info: 22:14:11.058] Turning off construction of new poses. (iteration: 11)
[Info: 22:14:11.860] Iteration: 20. Lowest Energy: -178.126. RMSD: 3.03678
[Info: 22:14:12.067] Iteration: 30. Lowest Energy: -179.02. RMSD: 2.97143
[Info: 22:14:12.269] Iteration: 40. Lowest Energy: -179.228. RMSD: 2.98041
[Info: 22:14:12.659] Iteration: 60. Lowest Energy: -181.033. RMSD: 3.09775
[Info: 22:14:12.878] Iteration: 70. Lowest Energy: -181.368. RMSD: 3.10841
[Info: 22:14:13.650] Iteration: 110. Lowest Energy: -181.575. RMSD: 3.11601
[Info: 22:14:14.062] Iteration: 130. Lowest Energy: -181.597. RMSD: 3.11007
[Info: 22:14:14.431] Iteration: 150. Lowest Energy: -181.659. RMSD: 3.11858
[Info: 22:14:14.624] Iteration: 160. Lowest Energy: -181.727. RMSD: 3.14091
[Info: 22:14:14.812] Iteration: 170. Lowest Energy: -181.731. RMSD: 3.14428
[Info: 22:14:14.995] Iteration: 180. Lowest Energy: -181.734. RMSD: 3.14451
[Info: 22:14:15.290] Iteration: 200. Lowest Energy: -181.734. RMSD: 3.14257
[Info: 22:14:15.448] Iteration: 210. Lowest Energy: -181.737. RMSD: 3.14446
[Info: 22:14:15.875] Iteration: 240. Lowest Energy: -181.738. RMSD: 3.1446
[Info: 22:14:16.123] Iteration: 260. Lowest Energy: -181.738. RMSD: 3.14421
[Info: 22:14:16.271] Iteration: 270. Lowest Energy: -181.74. RMSD: 3.14557
[Info: 22:14:16.514] Iteration: 290. Lowest Energy: -181.74. RMSD: 3.14484
[Info: 22:14:16.622] Iteration: 300. Lowest Energy: -181.741. RMSD: 3.14456
[Info: 22:14:16.940] Iteration: 330. Lowest Energy: -181.741. RMSD: 3.14459
[Info: 22:14:17.186] Iteration: 350. Lowest Energy: -181.743. RMSD: 3.14481
[Info: 22:14:17.318] Iteration: 360. Lowest Energy: -181.744. RMSD: 3.14471
[Info: 22:14:17.863] Iteration: 410. Lowest Energy: -181.744. RMSD: 3.14469
[Info: 22:14:18.400] Iteration: 470. Lowest Energy: -181.744. RMSD: 3.1447
[Info: 22:14:19.043] Iteration: 570. Lowest Energy: -181.744. RMSD: 3.14468
[Info: 22:14:19.106] Iteration: 580. Lowest Energy: -181.744. RMSD: 3.14468
[Info: 22:14:19.654] Docking run finished (maximum iterations reached).
[Info: 22:14:19.657] Pose: 0 Name: TAE_1213 [A] Energy: -181.744 RMSD:
3.14468
[Info: 22:14:19.659] Pose: 1 Name: TAE_1213 [A] Energy: -180.887 RMSD:
2.87981
[Info: 22:14:19.660] Pose: 2 Name: TAE_1213 [A] Energy: -172.231 RMSD:
2.61813
[Info: 22:14:19.663] Added ligand: TAE_1213 [A] 4 -181.744 3.14468
[Info: 22:14:19.666] Added ligand: TAE_1213 [A] 4 -180.887 2.87981
[Info: 22:14:19.668] Added ligand: TAE_1213 [A] 4 -172.231 2.61813
[Info: 22:14:19.681] Beginning run 5 out of 10.
[Info: 22:14:19.683] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 22:14:19.684] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 22:14:19.692] Reading 626 values.
[Info: 22:14:19.694] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 22:14:19.720] Reading 2378 values.
[Info: 22:14:19.722] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 22:14:19.743] Reading 1868 values.
[Info: 22:14:19.744] We are docking from the current active ligand: TAE_1213 [A]
[Info: 22:14:19.747] Cavity information found in workspace.
[Info: 22:14:19.748] Shared cavity grid found. Reusing it.
[Info: 22:14:19.977] Iteration: 10. Lowest Energy: -121.032. RMSD: 4.15817
[Info: 22:14:20.008] Turning off construction of new poses. (iteration: 11)
[Info: 22:14:20.607] Iteration: 20. Lowest Energy: -177.919. RMSD: 3.95496
[Info: 22:14:20.816] Iteration: 30. Lowest Energy: -184.339. RMSD: 4.02958
[Info: 22:14:21.025] Iteration: 40. Lowest Energy: -189.841. RMSD: 4.06129
[Info: 22:14:21.237] Iteration: 50. Lowest Energy: -190.833. RMSD: 3.96643
[Info: 22:14:21.454] Iteration: 60. Lowest Energy: -190.95. RMSD: 4.01005
[Info: 22:14:21.659] Iteration: 70. Lowest Energy: -191.485. RMSD: 3.99417
[Info: 22:14:22.056] Iteration: 90. Lowest Energy: -191.698. RMSD: 3.98351
[Info: 22:14:22.448] Iteration: 110. Lowest Energy: -191.905. RMSD: 3.99055
[Info: 22:14:22.659] Iteration: 120. Lowest Energy: -192.035. RMSD: 3.98833
[Info: 22:14:22.880] Iteration: 130. Lowest Energy: -192.104. RMSD: 3.97747
[Info: 22:14:23.074] Iteration: 140. Lowest Energy: -192.463. RMSD: 3.95701
[Info: 22:14:23.448] Iteration: 160. Lowest Energy: -192.541. RMSD: 3.96178
[Info: 22:14:23.785] Iteration: 180. Lowest Energy: -192.646. RMSD: 3.99016
[Info: 22:14:23.956] Iteration: 190. Lowest Energy: -192.712. RMSD: 3.98056
[Info: 22:14:24.114] Iteration: 200. Lowest Energy: -192.712. RMSD: 4.00791
[Info: 22:14:24.276] Iteration: 210. Lowest Energy: -192.753. RMSD: 4.00366
[Info: 22:14:24.433] Iteration: 220. Lowest Energy: -192.945. RMSD: 3.99706
[Info: 22:14:24.862] Iteration: 250. Lowest Energy: -193.013. RMSD: 3.95796
[Info: 22:14:25.007] Iteration: 260. Lowest Energy: -193.026. RMSD: 3.95549
[Info: 22:14:25.299] Iteration: 280. Lowest Energy: -193.067. RMSD: 3.96623
[Info: 22:14:25.591] Iteration: 300. Lowest Energy: -193.077. RMSD: 3.9699
[Info: 22:14:25.729] Iteration: 310. Lowest Energy: -193.08. RMSD: 3.96743
[Info: 22:14:25.857] Iteration: 320. Lowest Energy: -193.095. RMSD: 3.9636
[Info: 22:14:26.435] Iteration: 370. Lowest Energy: -193.097. RMSD: 3.96304
[Info: 22:14:26.546] Iteration: 380. Lowest Energy: -193.097. RMSD: 3.96206
[Info: 22:14:26.665] Iteration: 390. Lowest Energy: -193.097. RMSD: 3.96233
[Info: 22:14:26.784] Iteration: 400. Lowest Energy: -193.097. RMSD: 3.96209
[Info: 22:14:27.011] Iteration: 420. Lowest Energy: -193.097. RMSD: 3.96227
[Info: 22:14:27.193] Iteration: 440. Lowest Energy: -193.098. RMSD: 3.96283
[Info: 22:14:27.463] Iteration: 470. Lowest Energy: -193.098. RMSD: 3.9622
[Info: 22:14:27.655] Iteration: 490. Lowest Energy: -193.099. RMSD: 3.96173
[Info: 22:14:28.328] Iteration: 590. Lowest Energy: -193.099. RMSD: 3.9618
[Info: 22:14:29.394] Docking run finished (maximum iterations reached).
[Info: 22:14:29.397] Pose: 0 Name: TAE_1213 [A] Energy: -193.099 RMSD: 3.9618
[Info: 22:14:29.398] Pose: 1 Name: TAE_1213 [A] Energy: -191.012 RMSD:
1.29432
[Info: 22:14:29.401] Added ligand: TAE_1213 [A] 5 -193.099 3.9618
[Info: 22:14:29.406] Added ligand: TAE_1213 [A] 5 -191.012 1.29432
[Info: 22:14:29.418] Beginning run 6 out of 10.
[Info: 22:14:29.420] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 22:14:29.421] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 22:14:29.430] Reading 626 values.
[Info: 22:14:29.431] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 22:14:29.458] Reading 2378 values.
[Info: 22:14:29.459] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 22:14:29.481] Reading 1868 values.
[Info: 22:14:29.482] We are docking from the current active ligand: TAE_1213 [A]
[Info: 22:14:29.484] Cavity information found in workspace.
[Info: 22:14:29.485] Shared cavity grid found. Reusing it.
[Info: 22:14:29.693] Iteration: 10. Lowest Energy: -107.515. RMSD: 4.11217
[Info: 22:14:29.709] Turning off construction of new poses. (iteration: 10)
[Info: 22:14:30.208] Iteration: 20. Lowest Energy: -184.623. RMSD: 4.51053
[Info: 22:14:30.611] Iteration: 40. Lowest Energy: -185.63. RMSD: 4.77148
[Info: 22:14:31.017] Iteration: 60. Lowest Energy: -187.392. RMSD: 4.2916
[Info: 22:14:31.238] Iteration: 70. Lowest Energy: -189.468. RMSD: 4.2918
[Info: 22:14:31.443] Iteration: 80. Lowest Energy: -190.092. RMSD: 4.33417
[Info: 22:14:31.656] Iteration: 90. Lowest Energy: -192.76. RMSD: 4.39765
[Info: 22:14:31.863] Iteration: 100. Lowest Energy: -198.79. RMSD: 4.46052
[Info: 22:14:32.064] Iteration: 110. Lowest Energy: -199.527. RMSD: 4.38567
[Info: 22:14:32.270] Iteration: 120. Lowest Energy: -199.734. RMSD: 4.38138
[Info: 22:14:32.466] Iteration: 130. Lowest Energy: -200.274. RMSD: 4.3819
[Info: 22:14:32.850] Iteration: 150. Lowest Energy: -200.46. RMSD: 4.36523
[Info: 22:14:33.411] Iteration: 180. Lowest Energy: -200.656. RMSD: 4.32916
[Info: 22:14:33.605] Iteration: 190. Lowest Energy: -200.838. RMSD: 4.32018
[Info: 22:14:33.800] Iteration: 200. Lowest Energy: -200.894. RMSD: 4.32015
[Info: 22:14:34.306] Iteration: 230. Lowest Energy: -200.896. RMSD: 4.32039
[Info: 22:14:34.472] Iteration: 240. Lowest Energy: -200.899. RMSD: 4.31933
[Info: 22:14:34.627] Iteration: 250. Lowest Energy: -200.916. RMSD: 4.31855
[Info: 22:14:34.789] Iteration: 260. Lowest Energy: -200.929. RMSD: 4.31929
[Info: 22:14:35.044] Iteration: 280. Lowest Energy: -200.931. RMSD: 4.3187
[Info: 22:14:35.352] Iteration: 310. Lowest Energy: -200.932. RMSD: 4.3196
[Info: 22:14:35.531] Iteration: 330. Lowest Energy: -200.933. RMSD: 4.3194
[Info: 22:14:35.629] Iteration: 340. Lowest Energy: -200.933. RMSD: 4.31941
[Info: 22:14:35.710] Iteration: 350. Lowest Energy: -200.933. RMSD: 4.31944
[Info: 22:14:35.810] Iteration: 360. Lowest Energy: -200.934. RMSD: 4.31956
[Info: 22:14:36.061] Iteration: 390. Lowest Energy: -200.934. RMSD: 4.31932
[Info: 22:14:36.136] Iteration: 400. Lowest Energy: -200.937. RMSD: 4.31939
[Info: 22:14:36.325] Iteration: 430. Lowest Energy: -200.938. RMSD: 4.3194
[Info: 22:14:36.382] Iteration: 440. Lowest Energy: -200.938. RMSD: 4.31939
[Info: 22:14:36.442] Iteration: 450. Lowest Energy: -200.938. RMSD: 4.3194
[Info: 22:14:36.489] Iteration: 460. Lowest Energy: -200.939. RMSD: 4.31916
[Info: 22:14:36.539] Iteration: 470. Lowest Energy: -200.939. RMSD: 4.31933
[Info: 22:14:36.571] Iteration: 480. Lowest Energy: -200.94. RMSD: 4.31932
[Info: 22:14:36.650] Iteration: 510. Lowest Energy: -200.94. RMSD: 4.31931
[Info: 22:14:36.739] Iteration: 540. Lowest Energy: -200.94. RMSD: 4.3193
[Info: 22:14:36.768] Iteration: 550. Lowest Energy: -200.94. RMSD: 4.31931
[Info: 22:14:36.811] Iteration: 560. Lowest Energy: -200.941. RMSD: 4.31937
[Info: 22:14:36.880] Iteration: 580. Lowest Energy: -200.941. RMSD: 4.31937
[Info: 22:14:37.045] Iteration: 640. Lowest Energy: -200.941. RMSD: 4.31936
[Info: 22:14:37.087] Iteration: 650. Lowest Energy: -200.941. RMSD: 4.31937
[Info: 22:14:37.142] Iteration: 670. Lowest Energy: -200.941. RMSD: 4.31937
[Info: 22:14:37.236] Iteration: 700. Lowest Energy: -200.941. RMSD: 4.31937
[Info: 22:14:37.285] Iteration: 710. Lowest Energy: -200.941. RMSD: 4.31937
[Info: 22:14:37.314] Iteration: 720. Lowest Energy: -200.941. RMSD: 4.31937
[Info: 22:14:37.484] Docking run finished (maximum iterations reached).
[Info: 22:14:37.488] Pose: 0 Name: TAE_1213 [A] Energy: -200.941 RMSD:
4.31937
[Info: 22:14:37.491] Added ligand: TAE_1213 [A] 6 -200.941 4.31937
[Info: 22:14:37.494] Beginning run 7 out of 10.
[Info: 22:14:37.496] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 22:14:37.497] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 22:14:37.505] Reading 626 values.
[Info: 22:14:37.507] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 22:14:37.534] Reading 2378 values.
[Info: 22:14:37.536] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 22:14:37.560] Reading 1868 values.
[Info: 22:14:37.561] We are docking from the current active ligand: TAE_1213 [A]
[Info: 22:14:37.564] Cavity information found in workspace.
[Info: 22:14:37.566] Shared cavity grid found. Reusing it.
[Info: 22:14:37.765] Iteration: 10. Lowest Energy: -86.6061. RMSD: 4.60024
[Info: 22:14:37.823] Turning off construction of new poses. (iteration: 12)
[Info: 22:14:38.506] Iteration: 20. Lowest Energy: -188.776. RMSD: 4.54261
[Info: 22:14:39.276] Iteration: 60. Lowest Energy: -189.217. RMSD: 4.60127
[Info: 22:14:39.865] Iteration: 90. Lowest Energy: -189.605. RMSD: 4.60491
[Info: 22:14:40.264] Iteration: 110. Lowest Energy: -190.623. RMSD: 4.59384
[Info: 22:14:40.881] Iteration: 140. Lowest Energy: -191.641. RMSD: 4.60354
[Info: 22:14:41.065] Iteration: 150. Lowest Energy: -192.266. RMSD: 4.62845
[Info: 22:14:41.254] Iteration: 160. Lowest Energy: -192.554. RMSD: 4.6543
[Info: 22:14:41.444] Iteration: 170. Lowest Energy: -192.628. RMSD: 4.64859
[Info: 22:14:41.925] Iteration: 190. Lowest Energy: -192.631. RMSD: 4.64587
[Info: 22:14:42.097] Iteration: 200. Lowest Energy: -192.705. RMSD: 4.63134
[Info: 22:14:42.268] Iteration: 210. Lowest Energy: -192.705. RMSD: 4.69267
[Info: 22:14:42.450] Iteration: 220. Lowest Energy: -192.947. RMSD: 4.62109
[Info: 22:14:42.859] Iteration: 240. Lowest Energy: -193.714. RMSD: 4.59969
[Info: 22:14:43.057] Iteration: 250. Lowest Energy: -193.928. RMSD: 4.59419
[Info: 22:14:43.234] Iteration: 260. Lowest Energy: -193.943. RMSD: 4.59591
[Info: 22:14:43.409] Iteration: 270. Lowest Energy: -194.202. RMSD: 4.56452
[Info: 22:14:43.564] Iteration: 280. Lowest Energy: -194.551. RMSD: 4.50884
[Info: 22:14:43.900] Iteration: 300. Lowest Energy: -194.657. RMSD: 4.4923
[Info: 22:14:44.148] Iteration: 310. Lowest Energy: -194.663. RMSD: 4.49193
[Info: 22:14:44.284] Iteration: 320. Lowest Energy: -194.707. RMSD: 4.48704
[Info: 22:14:44.405] Iteration: 330. Lowest Energy: -194.735. RMSD: 4.48166
[Info: 22:14:44.626] Iteration: 350. Lowest Energy: -194.746. RMSD: 4.48287
[Info: 22:14:44.713] Iteration: 360. Lowest Energy: -194.758. RMSD: 4.48252
[Info: 22:14:44.795] Iteration: 370. Lowest Energy: -194.758. RMSD: 4.48201
[Info: 22:14:44.865] Iteration: 380. Lowest Energy: -194.759. RMSD: 4.47832
[Info: 22:14:44.924] Iteration: 390. Lowest Energy: -194.767. RMSD: 4.4836
[Info: 22:14:45.056] Iteration: 410. Lowest Energy: -194.768. RMSD: 4.48366
[Info: 22:14:45.207] Iteration: 420. Lowest Energy: -194.77. RMSD: 4.48203
[Info: 22:14:45.344] Iteration: 440. Lowest Energy: -194.77. RMSD: 4.48171
[Info: 22:14:45.420] Iteration: 450. Lowest Energy: -194.784. RMSD: 4.47708
[Info: 22:14:45.460] Iteration: 460. Lowest Energy: -194.784. RMSD: 4.47819
[Info: 22:14:45.504] Iteration: 470. Lowest Energy: -194.784. RMSD: 4.47824
[Info: 22:14:45.573] Iteration: 480. Lowest Energy: -194.845. RMSD: 4.4622
[Info: 22:14:45.635] Iteration: 490. Lowest Energy: -194.936. RMSD: 4.46735
[Info: 22:14:45.709] Iteration: 500. Lowest Energy: -194.944. RMSD: 4.46521
[Info: 22:14:45.884] Iteration: 530. Lowest Energy: -194.945. RMSD: 4.46489
[Info: 22:14:45.978] Iteration: 550. Lowest Energy: -194.956. RMSD: 4.46552
[Info: 22:14:46.113] Iteration: 580. Lowest Energy: -194.956. RMSD: 4.46625
[Info: 22:14:46.140] Iteration: 590. Lowest Energy: -194.959. RMSD: 4.46622
[Info: 22:14:46.285] Iteration: 650. Lowest Energy: -194.959. RMSD: 4.46619
[Info: 22:14:46.328] Iteration: 690. Lowest Energy: -194.961. RMSD: 4.46635
[Info: 22:14:46.556] Docking run finished (maximum iterations reached).
[Info: 22:14:46.558] Pose: 0 Name: TAE_1213 [A] Energy: -194.961 RMSD:
4.46635
[Info: 22:14:46.560] Added ligand: TAE_1213 [A] 7 -194.961 4.46635
[Info: 22:14:46.561] Beginning run 8 out of 10.
[Info: 22:14:46.562] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 22:14:46.562] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 22:14:46.569] Reading 626 values.
[Info: 22:14:46.569] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 22:14:46.594] Reading 2378 values.
[Info: 22:14:46.594] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 22:14:46.614] Reading 1868 values.
[Info: 22:14:46.614] We are docking from the current active ligand: TAE_1213 [A]
[Info: 22:14:46.615] Cavity information found in workspace.
[Info: 22:14:46.616] Shared cavity grid found. Reusing it.
[Info: 22:14:46.816] Iteration: 10. Lowest Energy: -95.3027. RMSD: 5.40095
[Info: 22:14:46.837] Turning off construction of new poses. (iteration: 11)
[Info: 22:14:47.826] Iteration: 20. Lowest Energy: -177.602. RMSD: 3.6779
[Info: 22:14:48.018] Iteration: 30. Lowest Energy: -178.971. RMSD: 3.6911
[Info: 22:14:48.403] Iteration: 50. Lowest Energy: -182.871. RMSD: 3.76952
[Info: 22:14:48.609] Iteration: 60. Lowest Energy: -186.63. RMSD: 3.83622
[Info: 22:14:48.798] Iteration: 70. Lowest Energy: -187.747. RMSD: 3.78951
[Info: 22:14:48.988] Iteration: 80. Lowest Energy: -187.782. RMSD: 3.77358
[Info: 22:14:49.180] Iteration: 90. Lowest Energy: -189.09. RMSD: 3.76614
[Info: 22:14:49.751] Iteration: 120. Lowest Energy: -189.476. RMSD: 3.75266
[Info: 22:14:50.129] Iteration: 140. Lowest Energy: -190.078. RMSD: 3.68553
[Info: 22:14:50.326] Iteration: 150. Lowest Energy: -190.796. RMSD: 3.66482
[Info: 22:14:50.703] Iteration: 170. Lowest Energy: -191.176. RMSD: 3.62995
[Info: 22:14:50.886] Iteration: 180. Lowest Energy: -191.229. RMSD: 3.61084
[Info: 22:14:51.070] Iteration: 190. Lowest Energy: -191.381. RMSD: 3.6103
[Info: 22:14:51.254] Iteration: 200. Lowest Energy: -191.647. RMSD: 3.62745
[Info: 22:14:51.451] Iteration: 210. Lowest Energy: -191.797. RMSD: 3.64659
[Info: 22:14:51.636] Iteration: 220. Lowest Energy: -192.399. RMSD: 3.671
[Info: 22:14:51.812] Iteration: 230. Lowest Energy: -192.42. RMSD: 3.6688
[Info: 22:14:52.111] Iteration: 250. Lowest Energy: -192.456. RMSD: 3.68164
[Info: 22:14:52.276] Iteration: 260. Lowest Energy: -192.48. RMSD: 3.68127
[Info: 22:14:52.544] Iteration: 280. Lowest Energy: -192.487. RMSD: 3.68274
[Info: 22:14:52.651] Iteration: 290. Lowest Energy: -192.49. RMSD: 3.68347
[Info: 22:14:52.895] Iteration: 310. Lowest Energy: -192.491. RMSD: 3.68373
[Info: 22:14:53.012] Iteration: 320. Lowest Energy: -192.492. RMSD: 3.68362
[Info: 22:14:53.109] Iteration: 330. Lowest Energy: -192.495. RMSD: 3.68448
[Info: 22:14:53.558] Iteration: 370. Lowest Energy: -192.495. RMSD: 3.68407
[Info: 22:14:53.656] Iteration: 380. Lowest Energy: -192.495. RMSD: 3.68408
[Info: 22:14:53.831] Iteration: 410. Lowest Energy: -192.495. RMSD: 3.68411
[Info: 22:14:54.083] Iteration: 440. Lowest Energy: -192.495. RMSD: 3.68406
[Info: 22:14:54.132] Iteration: 450. Lowest Energy: -192.495. RMSD: 3.68408
[Info: 22:14:54.338] Iteration: 490. Lowest Energy: -192.495. RMSD: 3.68409
[Info: 22:14:54.412] Iteration: 510. Lowest Energy: -192.495. RMSD: 3.68408
[Info: 22:14:54.462] Iteration: 520. Lowest Energy: -192.495. RMSD: 3.68409
[Info: 22:14:54.508] Iteration: 530. Lowest Energy: -192.495. RMSD: 3.68408
[Info: 22:14:54.583] Iteration: 550. Lowest Energy: -192.495. RMSD: 3.68408
[Info: 22:14:54.961] Iteration: 660. Lowest Energy: -192.496. RMSD: 3.68408
[Info: 22:14:55.246] Docking run finished (maximum iterations reached).
[Info: 22:14:55.248] Pose: 0 Name: TAE_1213 [A] Energy: -192.496 RMSD:
3.68408
[Info: 22:14:55.248] Pose: 1 Name: TAE_1213 [A] Energy: -175.186 RMSD:
4.74452
[Info: 22:14:55.250] Added ligand: TAE_1213 [A] 8 -192.496 3.68408
[Info: 22:14:55.252] Added ligand: TAE_1213 [A] 8 -175.186 4.74452
[Info: 22:14:55.253] Beginning run 9 out of 10.
[Info: 22:14:55.253] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 22:14:55.254] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 22:14:55.261] Reading 626 values.
[Info: 22:14:55.261] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 22:14:55.286] Reading 2378 values.
[Info: 22:14:55.286] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 22:14:55.306] Reading 1868 values.
[Info: 22:14:55.307] We are docking from the current active ligand: TAE_1213 [A]
[Info: 22:14:55.308] Cavity information found in workspace.
[Info: 22:14:55.308] Shared cavity grid found. Reusing it.
[Info: 22:14:55.477] Turning off construction of new poses. (iteration: 8)
[Info: 22:14:56.099] Iteration: 10. Lowest Energy: -162.48. RMSD: 2.82267
[Info: 22:14:56.284] Iteration: 20. Lowest Energy: -180.25. RMSD: 3.69739
[Info: 22:14:56.476] Iteration: 30. Lowest Energy: -181.392. RMSD: 3.76266
[Info: 22:14:57.068] Iteration: 60. Lowest Energy: -181.586. RMSD: 3.75882
[Info: 22:14:57.633] Iteration: 90. Lowest Energy: -181.697. RMSD: 3.76654
[Info: 22:14:58.010] Iteration: 110. Lowest Energy: -181.715. RMSD: 3.76158
[Info: 22:14:58.198] Iteration: 120. Lowest Energy: -181.863. RMSD: 3.77738
[Info: 22:14:58.407] Iteration: 130. Lowest Energy: -181.931. RMSD: 3.77958
[Info: 22:14:58.578] Iteration: 140. Lowest Energy: -181.959. RMSD: 3.77768
[Info: 22:14:59.575] Iteration: 200. Lowest Energy: -181.961. RMSD: 3.77737
[Info: 22:15:00.019] Iteration: 230. Lowest Energy: -181.962. RMSD: 3.77746
[Info: 22:15:00.141] Iteration: 240. Lowest Energy: -181.962. RMSD: 3.77761
[Info: 22:15:00.415] Iteration: 260. Lowest Energy: -181.963. RMSD: 3.77775
[Info: 22:15:00.526] Iteration: 270. Lowest Energy: -181.964. RMSD: 3.77787
[Info: 22:15:00.647] Iteration: 280. Lowest Energy: -181.97. RMSD: 3.77884
[Info: 22:15:01.334] Iteration: 340. Lowest Energy: -181.97. RMSD: 3.77911
[Info: 22:15:01.522] Iteration: 360. Lowest Energy: -181.97. RMSD: 3.77923
[Info: 22:15:01.608] Iteration: 370. Lowest Energy: -181.971. RMSD: 3.7803
[Info: 22:15:01.707] Iteration: 380. Lowest Energy: -181.976. RMSD: 3.78412
[Info: 22:15:01.821] Iteration: 390. Lowest Energy: -181.977. RMSD: 3.783
[Info: 22:15:01.889] Iteration: 400. Lowest Energy: -181.977. RMSD: 3.7828
[Info: 22:15:02.211] Iteration: 440. Lowest Energy: -181.98. RMSD: 3.78177
[Info: 22:15:02.292] Iteration: 450. Lowest Energy: -181.98. RMSD: 3.78168
[Info: 22:15:02.693] Iteration: 510. Lowest Energy: -181.98. RMSD: 3.78179
[Info: 22:15:02.768] Iteration: 520. Lowest Energy: -181.981. RMSD: 3.78177
[Info: 22:15:02.798] Iteration: 530. Lowest Energy: -181.981. RMSD: 3.78486
[Info: 22:15:02.883] Iteration: 540. Lowest Energy: -181.981. RMSD: 3.78249
[Info: 22:15:03.015] Iteration: 560. Lowest Energy: -181.981. RMSD: 3.78239
[Info: 22:15:03.447] Iteration: 640. Lowest Energy: -181.981. RMSD: 3.78279
[Info: 22:15:03.609] Iteration: 670. Lowest Energy: -181.982. RMSD: 3.78274
[Info: 22:15:03.937] Docking run finished (maximum iterations reached).
[Info: 22:15:03.939] Pose: 0 Name: TAE_1213 [A] Energy: -181.982 RMSD:
3.78274
[Info: 22:15:03.940] Pose: 1 Name: TAE_1213 [A] Energy: -177.123 RMSD:
2.22624
[Info: 22:15:03.940] Pose: 2 Name: TAE_1213 [A] Energy: -158.841 RMSD:
4.93386
[Info: 22:15:03.941] Added ligand: TAE_1213 [A] 9 -181.982 3.78274
[Info: 22:15:03.943] Added ligand: TAE_1213 [A] 9 -177.123 2.22624
[Info: 22:15:03.944] Added ligand: TAE_1213 [A] 9 -158.841 4.93386
[Info: 22:15:03.946] Beginning run 10 out of 10.
[Info: 22:15:03.946] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 22:15:03.946] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 22:15:03.953] Reading 626 values.
[Info: 22:15:03.953] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 22:15:03.980] Reading 2378 values.
[Info: 22:15:03.981] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 22:15:04.001] Reading 1868 values.
[Info: 22:15:04.002] We are docking from the current active ligand: TAE_1213 [A]
[Info: 22:15:04.003] Cavity information found in workspace.
[Info: 22:15:04.003] Shared cavity grid found. Reusing it.
[Info: 22:15:04.222] Iteration: 10. Lowest Energy: -64.5098. RMSD: 3.71444
[Info: 22:15:04.255] Turning off construction of new poses. (iteration: 11)
[Info: 22:15:04.707] Iteration: 20. Lowest Energy: -176.088. RMSD: 3.71524
[Info: 22:15:04.894] Iteration: 30. Lowest Energy: -177.53. RMSD: 3.61298
[Info: 22:15:05.275] Iteration: 50. Lowest Energy: -178.597. RMSD: 3.71181
[Info: 22:15:05.468] Iteration: 60. Lowest Energy: -180.745. RMSD: 4.36448
[Info: 22:15:05.662] Iteration: 70. Lowest Energy: -183.003. RMSD: 4.41738
[Info: 22:15:06.578] Iteration: 120. Lowest Energy: -183.183. RMSD: 4.41233
[Info: 22:15:06.782] Iteration: 130. Lowest Energy: -183.351. RMSD: 4.43102
[Info: 22:15:06.975] Iteration: 140. Lowest Energy: -183.697. RMSD: 4.39798
[Info: 22:15:07.167] Iteration: 150. Lowest Energy: -184.336. RMSD: 4.19878
[Info: 22:15:07.360] Iteration: 160. Lowest Energy: -186.146. RMSD: 4.33447
[Info: 22:15:07.550] Iteration: 170. Lowest Energy: -186.221. RMSD: 4.33153
[Info: 22:15:07.725] Iteration: 180. Lowest Energy: -186.274. RMSD: 4.31359
[Info: 22:15:08.235] Iteration: 210. Lowest Energy: -186.494. RMSD: 4.28699
[Info: 22:15:08.548] Iteration: 230. Lowest Energy: -186.591. RMSD: 4.31322
[Info: 22:15:08.703] Iteration: 240. Lowest Energy: -186.634. RMSD: 4.31302
[Info: 22:15:08.849] Iteration: 250. Lowest Energy: -186.66. RMSD: 4.31125
[Info: 22:15:08.975] Iteration: 260. Lowest Energy: -186.781. RMSD: 4.29096
[Info: 22:15:09.101] Iteration: 270. Lowest Energy: -186.836. RMSD: 4.29381
[Info: 22:15:09.321] Iteration: 290. Lowest Energy: -186.848. RMSD: 4.29198
[Info: 22:15:09.514] Iteration: 310. Lowest Energy: -186.865. RMSD: 4.29034
[Info: 22:15:09.786] Iteration: 350. Lowest Energy: -186.865. RMSD: 4.2897
[Info: 22:15:09.857] Iteration: 360. Lowest Energy: -186.867. RMSD: 4.29038
[Info: 22:15:09.891] Iteration: 370. Lowest Energy: -186.868. RMSD: 4.29042
[Info: 22:15:09.930] Iteration: 380. Lowest Energy: -186.87. RMSD: 4.29029
[Info: 22:15:10.124] Iteration: 430. Lowest Energy: -186.87. RMSD: 4.29036
[Info: 22:15:10.160] Iteration: 440. Lowest Energy: -186.87. RMSD: 4.29021
[Info: 22:15:10.224] Iteration: 450. Lowest Energy: -186.871. RMSD: 4.29026
[Info: 22:15:10.325] Iteration: 480. Lowest Energy: -186.872. RMSD: 4.29027
[Info: 22:15:10.368] Iteration: 490. Lowest Energy: -186.872. RMSD: 4.29022
[Info: 22:15:10.470] Iteration: 530. Lowest Energy: -186.872. RMSD: 4.29026
[Info: 22:15:10.486] Iteration: 540. Lowest Energy: -186.873. RMSD: 4.29023
[Info: 22:15:10.562] Iteration: 580. Lowest Energy: -186.873. RMSD: 4.29028
[Info: 22:15:10.614] Iteration: 620. Lowest Energy: -186.873. RMSD: 4.29026
[Info: 22:15:10.795] Iteration: 730. Lowest Energy: -186.873. RMSD: 4.29026
[Info: 22:15:10.959] Docking run finished (maximum iterations reached).
[Info: 22:15:10.961] Pose: 0 Name: TAE_1213 [A] Energy: -186.873 RMSD:
4.29026
[Info: 22:15:10.961] Pose: 1 Name: TAE_1213 [A] Energy: -166.735 RMSD:
4.78674
[Info: 22:15:10.963] Added ligand: TAE_1213 [A] 10 -186.873 4.29026
[Info: 22:15:10.965] Added ligand: TAE_1213 [A] 10 -166.735 4.78674
[Info: 22:15:10.965] All runs finished.
[Info: 22:15:10.967] == Postprocessing: TAE_1213 [A] [1/5] ==
[Info: 22:15:11.042] Optimizing using Nelder-Mead Simplex Minimization (using non-
grid forcefield and hbond directionality).
[Info: 22:15:14.111] -> Energy before/after (diff): -188.686/-194.088 (-5.40184)
[Info: 22:15:14.115] Determining optimal h-bond configurations for ligand/receptor
(14 bonds).
[Info: 22:15:14.121] -> Initial Energy: -194.088.
[Info: 22:15:14.121] -> HBond energy before orientation: -24.0618. (Geometry not
taken into account for rotatable hbond donors)
[Info: 22:15:14.121] -> HBond energy after orientation: -17.8342. (With full
geometric penalty). Difference: 6.22763.
[Info: 22:15:14.121] == Postprocessing: TAE_1213 [A] [2/5] ==
[Info: 22:15:14.215] Optimizing using Nelder-Mead Simplex Minimization (using non-
grid forcefield and hbond directionality).
[Info: 22:15:17.285] -> Energy before/after (diff): -174.401/-180.184 (-5.78259)
[Info: 22:15:17.289] Determining optimal h-bond configurations for ligand/receptor
(12 bonds).
[Info: 22:15:17.294] -> Initial Energy: -180.184.
[Info: 22:15:17.294] -> HBond energy before orientation: -15.5007. (Geometry not
taken into account for rotatable hbond donors)
[Info: 22:15:17.295] -> HBond energy after orientation: -12.2219. (With full
geometric penalty). Difference: 3.27877.
[Info: 22:15:17.295] == Postprocessing: TAE_1213 [A] [3/5] ==
[Info: 22:15:17.370] Optimizing using Nelder-Mead Simplex Minimization (using non-
grid forcefield and hbond directionality).
[Info: 22:15:20.486] -> Energy before/after (diff): -179.818/-183.673 (-3.85555)
[Info: 22:15:20.490] Determining optimal h-bond configurations for ligand/receptor
(10 bonds).
[Info: 22:15:20.495] -> Initial Energy: -183.673.
[Info: 22:15:20.495] -> HBond energy before orientation: -18.9667. (Geometry not
taken into account for rotatable hbond donors)
[Info: 22:15:20.495] -> HBond energy after orientation: -16.3736. (With full
geometric penalty). Difference: 2.59317.
[Info: 22:15:20.496] == Postprocessing: TAE_1213 [A] [4/5] ==
[Info: 22:15:20.590] Optimizing using Nelder-Mead Simplex Minimization (using non-
grid forcefield and hbond directionality).
[Info: 22:15:23.672] -> Energy before/after (diff): -171.658/-175.906 (-4.24767)
[Info: 22:15:23.676] Determining optimal h-bond configurations for ligand/receptor
(13 bonds).
[Info: 22:15:23.682] -> Initial Energy: -175.906.
[Info: 22:15:23.682] -> HBond energy before orientation: -24.1862. (Geometry not
taken into account for rotatable hbond donors)
[Info: 22:15:23.682] -> HBond energy after orientation: -16.8444. (With full
geometric penalty). Difference: 7.34183.
[Info: 22:15:23.682] == Postprocessing: TAE_1213 [A] [5/5] ==
[Info: 22:15:23.761] Optimizing using Nelder-Mead Simplex Minimization (using non-
grid forcefield and hbond directionality).
[Info: 22:15:26.824] -> Energy before/after (diff): -173.145/-175.951 (-2.80655)
[Info: 22:15:26.828] Determining optimal h-bond configurations for ligand/receptor
(12 bonds).
[Info: 22:15:26.833] -> Initial Energy: -175.951.
[Info: 22:15:26.833] -> HBond energy before orientation: -18.9718. (Geometry not
taken into account for rotatable hbond donors)
[Info: 22:15:26.833] -> HBond energy after orientation: -14.2354. (With full
geometric penalty). Difference: 4.73634.
[Info: 22:15:26.833] Saving poses in dir:D:/Adefovir validasi8/
[Info: 22:15:26.946] Saving pose: [00]TAE_1213 [A].mvdml
[Info: 22:15:26.947] Saving file: D:/Adefovir validasi8/[00]TAE_1213 [A].mvdml
[Info: 22:15:26.989] Saved ligand: [00]TAE_1213 [A].mvdml TAE_1213 [A] -203.589
-187.86 -149.263 4.65057 6
[Info: 22:15:26.990] Saving pose: [01]TAE_1213 [A].mvdml
[Info: 22:15:26.990] Saving file: D:/Adefovir validasi8/[01]TAE_1213 [A].mvdml
[Info: 22:15:26.999] Saved ligand: [01]TAE_1213 [A].mvdml TAE_1213 [A] -193.099
-176.905 -134.679 3.88339 6
[Info: 22:15:26.999] Saving pose: [02]TAE_1213 [A].mvdml
[Info: 22:15:26.999] Saving file: D:/Adefovir validasi8/[02]TAE_1213 [A].mvdml
[Info: 22:15:27.006] Saved ligand: [02]TAE_1213 [A].mvdml TAE_1213 [A] -191.012
-181.08 -143.007 1.24665 6
[Info: 22:15:27.006] Saving pose: [03]TAE_1213 [A].mvdml
[Info: 22:15:27.006] Saving file: D:/Adefovir validasi8/[03]TAE_1213 [A].mvdml
[Info: 22:15:27.013] Saved ligand: [03]TAE_1213 [A].mvdml TAE_1213 [A] -183.881
-168.271 -126.338 2.17717 6
[Info: 22:15:27.014] Saving pose: [04]TAE_1213 [A].mvdml
[Info: 22:15:27.014] Saving file: D:/Adefovir validasi8/[04]TAE_1213 [A].mvdml
[Info: 22:15:27.031] Saved ligand: [04]TAE_1213 [A].mvdml TAE_1213 [A] -181.982
-171.204 -104.893 3.75277 6
[Info: 22:15:27.033] Adding output file: D:/Adefovir
validasi8/DockingResults.mvdresults
[Info: 22:15:27.069] Releasing memory for 1 grids
[Info: 22:15:27.078] Script finished.
[Info: 22:15:27.078]
[Info: 22:15:27.078] Import the results file into MVD by:
[Info: 22:15:27.078] 1) selecting 'Import Docking Results (*.mvdresults)...' from
the file menu
[Info: 22:15:27.078] 2) or dragging and dropping the results file onto the MVD
application
[Info: 22:15:27.078]
[Info: 22:15:27.079] (Hint: you can drag the icon below onto the main application
to inspect the results.)
[Info: 22:15:27.079]
[Info: 22:15:27.079] It is safe to close this window now
[Info: 22:15:48.831] User pressed stop...
[Info: 22:15:48.832] Trying to close script interface...