[Info: 15:03:58.

394] Started Filelogger

[Info: 15:03:58.504] MVD build: MVD 2011.5.0.0 - 2011-12-02 - [WIN32]
[Info: 15:03:58.514] This software is licensed to: Shin Kaoju (Farmasi Unair)
[Info: 15:03:58.514] The license will expire on: Januari 01 2099
[Info: 15:03:58.514] Not possible to detect any CUDA devices. Got the following
error message: [35] CUDA driver version is insufficient for CUDA runtime version
[Info: 15:03:58.524] ElementTable with 104 elements loaded.
[Info: 15:03:58.544] Torsion Parameter Table with 76 entries loaded.
[Info: 15:03:58.544] getLigandPreparationTemplatePath returned: C:/Program
Files/Molegro/MVD/Misc/Data/PreparationTemplate.xml
[Info: 15:03:58.554] Reading Protein Preparation table.
[Info: 15:03:58.574] getRerankCoefficientsPath returned: C:/Program
Files/Molegro/MVD/Misc/Data/RerankingCoefficients.txt
[Info: 15:03:58.574] Loaded script from path: D:/antivirus/2JLE dan Tenofovir
[Info: 15:03:58.574] Parsing script: D:/antivirus/2JLE dan
Tenofovir/script.mvdscript
[Info: 15:03:58.634] Script succesfully parsed.
[Info: 15:03:58.634] Setting Parser Settings: ignoreBonds: false combineFragments:
true useSybylForHybridization: true
[Info: 15:03:59.394] Loaded workspace D:/antivirus/2JLE dan
Tenofovir/Unnamed_complex.mvdml in 0.74 seconds.
[Info: 15:03:59.394] Workspace D:/antivirus/2JLE dan
Tenofovir/Unnamed_complex.mvdml loaded.
[Info: 15:03:59.414] Using MolegroGridEvaluator.
[Info: 15:03:59.414] Found grid in workspace.
[Info: 15:03:59.414] Notice: MolegroGridEvaluator ignores cropdistance argument.
[Info: 15:03:59.414] Notice: MolegroGridEvaluator ignores hbond90 argument.
[Info: 15:03:59.414] Setting evaluator init
string:cropdistance=0;gridresolution=0.30;ligandes=false;sp2sp2bond=false;internalh
bond=true;hbond90=true;DisplaceWater=false
[Info: 15:03:59.424] You are using MolDock SE optimizer
[Info: 15:03:59.424] Creating MolDock SE instance.
[Info: 15:03:59.424] With the following evaluator: MolegroGridEvaluator
[Info: 15:03:59.424] 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: 15:03:59.424] The random seed used for this session is: 2779451322
[Info: 15:03:59.424] 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: 15:03:59.424] 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: 15:03:59.434] Creating Docking Results file: D:/antivirus/2JLE dan
Tenofovir/DockingResults.mvdresults
[Info: 15:03:59.434] Notice: MolegroGridEvaluator ignores cropdistance argument.
[Info: 15:03:59.434] Notice: MolegroGridEvaluator ignores hbond90 argument.
[Info: 15:03:59.464] Docking ligand: Tenofovir
[Info: 15:03:59.464] Beginning run 1 out of 10.
[Info: 15:03:59.464] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 15:03:59.464] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 15:03:59.474] Reading 626 values.
[Info: 15:03:59.474] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 15:03:59.504] Reading 2378 values.
[Info: 15:03:59.504] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 15:03:59.524] Reading 1868 values.
[Info: 15:03:59.524] We are docking from the current active ligand: Tenofovir
[Info: 15:03:59.534] Started creating grid: Radius: 37, Resolution: 0.3, Points per
side: 247, Total points: 15069223, Layers: 5, Mem: 574.85.
[Info: 15:04:21.600] Created grid with 15069223 points, 4445 atoms, 302020819
entries written.
[Info: 15:04:21.620] Cavity information found in workspace.
[Info: 15:04:21.620] No cavity grid found. Creating new.
[Info: 15:04:21.640] After restricting cavities to search space region, 123 cavity
points are presents, 0 cavity points were discarded
[Info: 15:04:21.770] Turning off construction of new poses. (iteration: 3)
[Info: 15:04:22.140] Iteration: 10. Lowest Energy: -113.279.
[Info: 15:04:22.320] Iteration: 20. Lowest Energy: -114.06.
[Info: 15:04:22.510] Iteration: 30. Lowest Energy: -127.045.
[Info: 15:04:22.710] Iteration: 40. Lowest Energy: -127.559.
[Info: 15:04:23.070] Iteration: 60. Lowest Energy: -128.071.
[Info: 15:04:23.250] Iteration: 70. Lowest Energy: -128.112.
[Info: 15:04:23.430] Iteration: 80. Lowest Energy: -128.113.
[Info: 15:04:23.610] Iteration: 90. Lowest Energy: -128.162.
[Info: 15:04:23.790] Iteration: 100. Lowest Energy: -128.371.
[Info: 15:04:24.290] Iteration: 130. Lowest Energy: -128.46.
[Info: 15:04:24.450] Iteration: 140. Lowest Energy: -128.54.
[Info: 15:04:24.610] Iteration: 150. Lowest Energy: -128.57.
[Info: 15:04:24.950] Iteration: 170. Lowest Energy: -128.623.
[Info: 15:04:25.100] Iteration: 180. Lowest Energy: -128.649.
[Info: 15:04:25.650] Iteration: 220. Lowest Energy: -128.658.
[Info: 15:04:25.780] Iteration: 230. Lowest Energy: -128.664.
[Info: 15:04:26.010] Iteration: 250. Lowest Energy: -128.664.
[Info: 15:04:26.390] Iteration: 290. Lowest Energy: -128.664.
[Info: 15:04:26.490] Iteration: 300. Lowest Energy: -128.666.
[Info: 15:04:26.810] Iteration: 340. Lowest Energy: -128.666.
[Info: 15:04:26.950] Iteration: 370. Lowest Energy: -128.666.
[Info: 15:04:26.990] Iteration: 390. Lowest Energy: -128.666.
[Info: 15:04:27.050] Iteration: 410. Lowest Energy: -128.666.
[Info: 15:04:27.270] Docking run finished (maximum iterations reached).
[Info: 15:04:27.290] Found 1 automorphism(s) for Tenofovir
[Info: 15:04:27.290] Pose: 0 Name: Tenofovir Energy: -128.666 RMSD: 0
[Info: 15:04:27.330] Added ligand: Tenofovir 1 -128.666
[Info: 15:04:27.360] Beginning run 2 out of 10.
[Info: 15:04:27.360] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 15:04:27.360] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 15:04:27.370] Reading 626 values.
[Info: 15:04:27.370] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 15:04:27.420] Reading 2378 values.
[Info: 15:04:27.420] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 15:04:27.440] Reading 1868 values.
[Info: 15:04:27.440] We are docking from the current active ligand: Tenofovir
[Info: 15:04:27.450] Cavity information found in workspace.
[Info: 15:04:27.450] Shared cavity grid found. Reusing it.
[Info: 15:04:27.530] Turning off construction of new poses. (iteration: 3)
[Info: 15:04:27.910] Iteration: 10. Lowest Energy: -107.948.
[Info: 15:04:28.090] Iteration: 20. Lowest Energy: -109.157.
[Info: 15:04:28.280] Iteration: 30. Lowest Energy: -110.716.
[Info: 15:04:28.650] Iteration: 50. Lowest Energy: -112.517.
[Info: 15:04:28.830] Iteration: 60. Lowest Energy: -122.585.
[Info: 15:04:29.170] Iteration: 80. Lowest Energy: -123.405.
[Info: 15:04:29.350] Iteration: 90. Lowest Energy: -123.448.
[Info: 15:04:29.520] Iteration: 100. Lowest Energy: -123.886.
[Info: 15:04:29.830] Iteration: 120. Lowest Energy: -124.003.
[Info: 15:04:30.140] Iteration: 140. Lowest Energy: -124.016.
[Info: 15:04:30.720] Iteration: 180. Lowest Energy: -124.025.
[Info: 15:04:30.880] Iteration: 190. Lowest Energy: -124.042.
[Info: 15:04:31.730] Iteration: 250. Lowest Energy: -124.053.
[Info: 15:04:31.880] Iteration: 260. Lowest Energy: -124.057.
[Info: 15:04:32.330] Iteration: 290. Lowest Energy: -124.057.
[Info: 15:04:33.880] Iteration: 410. Lowest Energy: -124.063.
[Info: 15:04:34.020] Iteration: 420. Lowest Energy: -124.064.
[Info: 15:04:34.170] Iteration: 430. Lowest Energy: -124.846.
[Info: 15:04:34.570] Iteration: 460. Lowest Energy: -124.926.
[Info: 15:04:34.720] Iteration: 470. Lowest Energy: -125.047.
[Info: 15:04:35.120] Iteration: 500. Lowest Energy: -125.11.
[Info: 15:04:35.250] Iteration: 510. Lowest Energy: -125.122.
[Info: 15:04:35.380] Iteration: 520. Lowest Energy: -125.195.
[Info: 15:04:35.660] Iteration: 540. Lowest Energy: -125.949.
[Info: 15:04:35.810] Iteration: 550. Lowest Energy: -126.166.
[Info: 15:04:36.390] Iteration: 600. Lowest Energy: -126.175.
[Info: 15:04:36.740] Iteration: 630. Lowest Energy: -126.255.
[Info: 15:04:36.880] Iteration: 640. Lowest Energy: -126.613.
[Info: 15:04:37.120] Iteration: 660. Lowest Energy: -126.623.
[Info: 15:04:37.230] Iteration: 670. Lowest Energy: -126.624.
[Info: 15:04:37.370] Iteration: 680. Lowest Energy: -126.632.
[Info: 15:04:37.730] Iteration: 710. Lowest Energy: -126.634.
[Info: 15:04:37.850] Iteration: 720. Lowest Energy: -126.638.
[Info: 15:04:38.170] Docking run finished (maximum iterations reached).
[Info: 15:04:38.170] Pose: 0 Name: Tenofovir Energy: -126.638 RMSD: 0
[Info: 15:04:38.170] Pose: 1 Name: Tenofovir Energy: -124.07 RMSD: 0
[Info: 15:04:38.170] Pose: 2 Name: Tenofovir Energy: -119.148 RMSD: 0
[Info: 15:04:38.180] Pose: 3 Name: Tenofovir Energy: -111.607 RMSD: 0
[Info: 15:04:38.180] Added ligand: Tenofovir 2 -126.638
[Info: 15:04:38.180] Added ligand: Tenofovir 2 -124.07
[Info: 15:04:38.180] Added ligand: Tenofovir 2 -119.148
[Info: 15:04:38.190] Added ligand: Tenofovir 2 -111.607
[Info: 15:04:38.200] Beginning run 3 out of 10.
[Info: 15:04:38.200] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 15:04:38.200] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 15:04:38.210] Reading 626 values.
[Info: 15:04:38.210] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 15:04:38.240] Reading 2378 values.
[Info: 15:04:38.240] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 15:04:38.260] Reading 1868 values.
[Info: 15:04:38.260] We are docking from the current active ligand: Tenofovir
[Info: 15:04:38.260] Cavity information found in workspace.
[Info: 15:04:38.260] Shared cavity grid found. Reusing it.
[Info: 15:04:38.330] Turning off construction of new poses. (iteration: 3)
[Info: 15:04:39.130] Iteration: 10. Lowest Energy: -107.287.
[Info: 15:04:39.310] Iteration: 20. Lowest Energy: -116.174.
[Info: 15:04:40.220] Iteration: 70. Lowest Energy: -118.697.
[Info: 15:04:40.790] Iteration: 100. Lowest Energy: -120.334.
[Info: 15:04:40.990] Iteration: 110. Lowest Energy: -121.084.
[Info: 15:04:41.170] Iteration: 120. Lowest Energy: -122.557.
[Info: 15:04:41.350] Iteration: 130. Lowest Energy: -123.082.
[Info: 15:04:41.520] Iteration: 140. Lowest Energy: -123.215.
[Info: 15:04:41.710] Iteration: 150. Lowest Energy: -124.045.
[Info: 15:04:41.890] Iteration: 160. Lowest Energy: -124.178.
[Info: 15:04:42.070] Iteration: 170. Lowest Energy: -124.213.
[Info: 15:04:42.250] Iteration: 180. Lowest Energy: -124.367.
[Info: 15:04:42.760] Iteration: 210. Lowest Energy: -124.406.
[Info: 15:04:43.900] Iteration: 280. Lowest Energy: -124.427.
[Info: 15:04:44.050] Iteration: 290. Lowest Energy: -124.434.
[Info: 15:04:44.370] Iteration: 310. Lowest Energy: -124.456.
[Info: 15:04:44.650] Iteration: 330. Lowest Energy: -124.46.
[Info: 15:04:45.140] Iteration: 370. Lowest Energy: -124.46.
[Info: 15:04:45.250] Iteration: 380. Lowest Energy: -124.46.
[Info: 15:04:45.330] Iteration: 390. Lowest Energy: -124.462.
[Info: 15:04:45.480] Iteration: 410. Lowest Energy: -124.462.
[Info: 15:04:45.910] Iteration: 460. Lowest Energy: -124.462.
[Info: 15:04:45.980] Iteration: 470. Lowest Energy: -124.462.
[Info: 15:04:46.180] Iteration: 520. Lowest Energy: -124.462.
[Info: 15:04:46.260] Iteration: 550. Lowest Energy: -124.462.
[Info: 15:04:46.470] Docking run finished (maximum iterations reached).
[Info: 15:04:46.470] Pose: 0 Name: Tenofovir Energy: -124.462 RMSD: 0
[Info: 15:04:46.470] Added ligand: Tenofovir 3 -124.462
[Info: 15:04:46.470] Beginning run 4 out of 10.
[Info: 15:04:46.480] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 15:04:46.490] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 15:04:46.490] Reading 626 values.
[Info: 15:04:46.500] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 15:04:46.520] Reading 2378 values.
[Info: 15:04:46.520] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 15:04:46.550] Reading 1868 values.
[Info: 15:04:46.550] We are docking from the current active ligand: Tenofovir
[Info: 15:04:46.550] Cavity information found in workspace.
[Info: 15:04:46.550] Shared cavity grid found. Reusing it.
[Info: 15:04:46.620] Turning off construction of new poses. (iteration: 3)
[Info: 15:04:47.260] Iteration: 10. Lowest Energy: -114.17.
[Info: 15:04:47.600] Iteration: 30. Lowest Energy: -121.47.
[Info: 15:04:47.780] Iteration: 40. Lowest Energy: -122.888.
[Info: 15:04:48.120] Iteration: 60. Lowest Energy: -124.377.
[Info: 15:04:48.600] Iteration: 90. Lowest Energy: -127.915.
[Info: 15:04:48.770] Iteration: 100. Lowest Energy: -127.922.
[Info: 15:04:49.090] Iteration: 120. Lowest Energy: -128.102.
[Info: 15:04:49.260] Iteration: 130. Lowest Energy: -128.237.
[Info: 15:04:49.590] Iteration: 150. Lowest Energy: -128.246.
[Info: 15:04:49.880] Iteration: 170. Lowest Energy: -128.254.
[Info: 15:04:50.010] Iteration: 180. Lowest Energy: -128.284.
[Info: 15:04:50.410] Iteration: 210. Lowest Energy: -128.325.
[Info: 15:04:50.790] Iteration: 240. Lowest Energy: -128.342.
[Info: 15:04:51.170] Iteration: 270. Lowest Energy: -128.343.
[Info: 15:04:51.280] Iteration: 280. Lowest Energy: -128.348.
[Info: 15:04:51.400] Iteration: 290. Lowest Energy: -128.386.
[Info: 15:04:51.660] Iteration: 310. Lowest Energy: -128.472.
[Info: 15:04:51.810] Iteration: 320. Lowest Energy: -128.476.
[Info: 15:04:52.080] Iteration: 340. Lowest Energy: -128.48.
[Info: 15:04:52.310] Iteration: 360. Lowest Energy: -128.482.
[Info: 15:04:52.740] Iteration: 400. Lowest Energy: -128.483.
[Info: 15:04:52.950] Iteration: 420. Lowest Energy: -128.483.
[Info: 15:04:53.160] Iteration: 440. Lowest Energy: -128.483.
[Info: 15:04:53.250] Iteration: 450. Lowest Energy: -128.483.
[Info: 15:04:53.320] Iteration: 460. Lowest Energy: -128.484.
[Info: 15:04:53.370] Iteration: 470. Lowest Energy: -128.484.
[Info: 15:04:53.550] Iteration: 520. Lowest Energy: -128.485.
[Info: 15:04:53.910] Docking run finished (maximum iterations reached).
[Info: 15:04:53.910] Pose: 0 Name: Tenofovir Energy: -128.485 RMSD: 0
[Info: 15:04:53.910] Added ligand: Tenofovir 4 -128.485
[Info: 15:04:53.930] Beginning run 5 out of 10.
[Info: 15:04:53.930] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 15:04:53.930] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 15:04:53.940] Reading 626 values.
[Info: 15:04:53.940] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 15:04:53.970] Reading 2378 values.
[Info: 15:04:53.970] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 15:04:53.990] Reading 1868 values.
[Info: 15:04:53.990] We are docking from the current active ligand: Tenofovir
[Info: 15:04:53.990] Cavity information found in workspace.
[Info: 15:04:53.990] Shared cavity grid found. Reusing it.
[Info: 15:04:54.070] Turning off construction of new poses. (iteration: 3)
[Info: 15:04:54.820] Iteration: 10. Lowest Energy: -113.804.
[Info: 15:04:55.000] Iteration: 20. Lowest Energy: -117.083.
[Info: 15:04:55.180] Iteration: 30. Lowest Energy: -123.097.
[Info: 15:04:55.360] Iteration: 40. Lowest Energy: -126.921.
[Info: 15:04:55.540] Iteration: 50. Lowest Energy: -128.564.
[Info: 15:04:55.740] Iteration: 60. Lowest Energy: -130.821.
[Info: 15:04:55.920] Iteration: 70. Lowest Energy: -130.933.
[Info: 15:04:56.100] Iteration: 80. Lowest Energy: -132.339.
[Info: 15:04:56.280] Iteration: 90. Lowest Energy: -133.77.
[Info: 15:04:56.800] Iteration: 120. Lowest Energy: -133.88.
[Info: 15:04:57.130] Iteration: 140. Lowest Energy: -134.133.
[Info: 15:04:57.310] Iteration: 150. Lowest Energy: -134.149.
[Info: 15:04:57.630] Iteration: 170. Lowest Energy: -134.167.
[Info: 15:04:57.780] Iteration: 180. Lowest Energy: -134.171.
[Info: 15:04:57.930] Iteration: 190. Lowest Energy: -134.174.
[Info: 15:04:58.200] Iteration: 210. Lowest Energy: -134.175.
[Info: 15:04:58.340] Iteration: 220. Lowest Energy: -134.18.
[Info: 15:04:58.480] Iteration: 230. Lowest Energy: -134.18.
[Info: 15:04:58.600] Iteration: 240. Lowest Energy: -134.18.
[Info: 15:04:58.820] Iteration: 260. Lowest Energy: -134.182.
[Info: 15:04:58.910] Iteration: 270. Lowest Energy: -134.182.
[Info: 15:04:59.000] Iteration: 280. Lowest Energy: -134.182.
[Info: 15:04:59.070] Iteration: 290. Lowest Energy: -134.183.
[Info: 15:04:59.510] Iteration: 330. Lowest Energy: -134.183.
[Info: 15:04:59.600] Iteration: 340. Lowest Energy: -134.183.
[Info: 15:04:59.680] Iteration: 350. Lowest Energy: -134.183.
[Info: 15:05:00.410] Iteration: 460. Lowest Energy: -134.183.
[Info: 15:05:00.510] Iteration: 480. Lowest Energy: -134.183.
[Info: 15:05:00.910] Iteration: 630. Lowest Energy: -134.183.
[Info: 15:05:00.980] Iteration: 700. Lowest Energy: -134.183.
[Info: 15:05:01.130] Docking run finished (maximum iterations reached).
[Info: 15:05:01.130] Pose: 0 Name: Tenofovir Energy: -134.183 RMSD: 0
[Info: 15:05:01.130] Pose: 1 Name: Tenofovir Energy: -113.576 RMSD: 0
[Info: 15:05:01.140] Added ligand: Tenofovir 5 -134.183
[Info: 15:05:01.140] Added ligand: Tenofovir 5 -113.576
[Info: 15:05:01.150] Beginning run 6 out of 10.
[Info: 15:05:01.150] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 15:05:01.150] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 15:05:01.160] Reading 626 values.
[Info: 15:05:01.160] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 15:05:01.190] Reading 2378 values.
[Info: 15:05:01.190] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 15:05:01.210] Reading 1868 values.
[Info: 15:05:01.210] We are docking from the current active ligand: Tenofovir
[Info: 15:05:01.220] Cavity information found in workspace.
[Info: 15:05:01.220] Shared cavity grid found. Reusing it.
[Info: 15:05:01.290] Turning off construction of new poses. (iteration: 3)
[Info: 15:05:01.940] Iteration: 10. Lowest Energy: -124.585.
[Info: 15:05:02.630] Iteration: 50. Lowest Energy: -124.916.
[Info: 15:05:02.980] Iteration: 70. Lowest Energy: -125.129.
[Info: 15:05:03.160] Iteration: 80. Lowest Energy: -125.193.
[Info: 15:05:03.330] Iteration: 90. Lowest Energy: -125.333.
[Info: 15:05:03.511] Iteration: 100. Lowest Energy: -125.344.
[Info: 15:05:03.681] Iteration: 110. Lowest Energy: -125.616.
[Info: 15:05:04.331] Iteration: 150. Lowest Energy: -125.624.
[Info: 15:05:04.621] Iteration: 170. Lowest Energy: -125.644.
[Info: 15:05:04.891] Iteration: 190. Lowest Energy: -125.652.
[Info: 15:05:05.271] Iteration: 220. Lowest Energy: -125.653.
[Info: 15:05:05.411] Iteration: 230. Lowest Energy: -125.664.
[Info: 15:05:05.541] Iteration: 240. Lowest Energy: -125.664.
[Info: 15:05:05.761] Iteration: 260. Lowest Energy: -125.666.
[Info: 15:05:05.941] Iteration: 280. Lowest Energy: -125.686.
[Info: 15:05:06.051] Iteration: 290. Lowest Energy: -125.687.
[Info: 15:05:06.151] Iteration: 300. Lowest Energy: -125.688.
[Info: 15:05:06.441] Iteration: 330. Lowest Energy: -125.731.
[Info: 15:05:06.671] Iteration: 360. Lowest Energy: -125.737.
[Info: 15:05:06.791] Iteration: 380. Lowest Energy: -125.747.
[Info: 15:05:06.911] Iteration: 400. Lowest Energy: -125.748.
[Info: 15:05:07.111] Iteration: 470. Lowest Energy: -125.748.
[Info: 15:05:07.151] Iteration: 480. Lowest Energy: -125.749.
[Info: 15:05:07.251] Iteration: 520. Lowest Energy: -125.75.
[Info: 15:05:07.321] Iteration: 550. Lowest Energy: -125.751.
[Info: 15:05:07.391] Iteration: 570. Lowest Energy: -125.751.
[Info: 15:05:07.601] Docking run finished (maximum iterations reached).
[Info: 15:05:07.601] Pose: 0 Name: Tenofovir Energy: -125.751 RMSD: 0
[Info: 15:05:07.601] Pose: 1 Name: Tenofovir Energy: -124.946 RMSD: 0
[Info: 15:05:07.601] Added ligand: Tenofovir 6 -125.751
[Info: 15:05:07.611] Added ligand: Tenofovir 6 -124.946
[Info: 15:05:07.621] Beginning run 7 out of 10.
[Info: 15:05:07.621] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 15:05:07.621] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 15:05:07.631] Reading 626 values.
[Info: 15:05:07.631] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 15:05:07.661] Reading 2378 values.
[Info: 15:05:07.661] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 15:05:07.681] Reading 1868 values.
[Info: 15:05:07.681] We are docking from the current active ligand: Tenofovir
[Info: 15:05:07.681] Cavity information found in workspace.
[Info: 15:05:07.681] Shared cavity grid found. Reusing it.
[Info: 15:05:07.761] Turning off construction of new poses. (iteration: 3)
[Info: 15:05:08.121] Iteration: 10. Lowest Energy: -117.462.
[Info: 15:05:08.471] Iteration: 30. Lowest Energy: -120.85.
[Info: 15:05:08.661] Iteration: 40. Lowest Energy: -122.285.
[Info: 15:05:08.841] Iteration: 50. Lowest Energy: -122.619.
[Info: 15:05:09.021] Iteration: 60. Lowest Energy: -124.381.
[Info: 15:05:09.541] Iteration: 90. Lowest Energy: -125.442.
[Info: 15:05:10.351] Iteration: 140. Lowest Energy: -125.622.
[Info: 15:05:10.521] Iteration: 150. Lowest Energy: -125.631.
[Info: 15:05:10.671] Iteration: 160. Lowest Energy: -125.672.
[Info: 15:05:10.801] Iteration: 170. Lowest Energy: -125.717.
[Info: 15:05:10.911] Iteration: 180. Lowest Energy: -125.739.
[Info: 15:05:11.211] Iteration: 210. Lowest Energy: -125.74.
[Info: 15:05:11.301] Iteration: 220. Lowest Energy: -125.743.
[Info: 15:05:11.451] Iteration: 240. Lowest Energy: -125.744.
[Info: 15:05:11.531] Iteration: 250. Lowest Energy: -125.749.
[Info: 15:05:11.661] Iteration: 270. Lowest Energy: -125.749.
[Info: 15:05:11.771] Iteration: 290. Lowest Energy: -125.749.
[Info: 15:05:12.131] Docking run finished (maximum iterations reached).
[Info: 15:05:12.141] Pose: 0 Name: Tenofovir Energy: -125.749 RMSD: 0
[Info: 15:05:12.141] Added ligand: Tenofovir 7 -125.749
[Info: 15:05:12.151] Beginning run 8 out of 10.
[Info: 15:05:12.151] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 15:05:12.151] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 15:05:12.161] Reading 626 values.
[Info: 15:05:12.161] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 15:05:12.191] Reading 2378 values.
[Info: 15:05:12.191] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 15:05:12.221] Reading 1868 values.
[Info: 15:05:12.221] We are docking from the current active ligand: Tenofovir
[Info: 15:05:12.221] Cavity information found in workspace.
[Info: 15:05:12.221] Shared cavity grid found. Reusing it.
[Info: 15:05:12.311] Turning off construction of new poses. (iteration: 4)
[Info: 15:05:12.881] Iteration: 10. Lowest Energy: -123.947.
[Info: 15:05:13.071] Iteration: 20. Lowest Energy: -126.651.
[Info: 15:05:13.421] Iteration: 40. Lowest Energy: -128.308.
[Info: 15:05:13.771] Iteration: 60. Lowest Energy: -128.619.
[Info: 15:05:14.131] Iteration: 80. Lowest Energy: -128.655.
[Info: 15:05:14.311] Iteration: 90. Lowest Energy: -128.788.
[Info: 15:05:14.811] Iteration: 120. Lowest Energy: -128.8.
[Info: 15:05:14.981] Iteration: 130. Lowest Energy: -128.881.
[Info: 15:05:15.151] Iteration: 140. Lowest Energy: -128.949.
[Info: 15:05:15.311] Iteration: 150. Lowest Energy: -128.97.
[Info: 15:05:15.481] Iteration: 160. Lowest Energy: -128.975.
[Info: 15:05:15.651] Iteration: 170. Lowest Energy: -128.979.
[Info: 15:05:15.771] Iteration: 180. Lowest Energy: -128.983.
[Info: 15:05:15.891] Iteration: 190. Lowest Energy: -128.994.
[Info: 15:05:16.131] Iteration: 210. Lowest Energy: -129.
[Info: 15:05:16.371] Iteration: 230. Lowest Energy: -129.002.
[Info: 15:05:16.771] Iteration: 270. Lowest Energy: -129.018.
[Info: 15:05:16.961] Iteration: 300. Lowest Energy: -129.019.
[Info: 15:05:17.041] Iteration: 310. Lowest Energy: -129.019.
[Info: 15:05:17.141] Iteration: 320. Lowest Energy: -129.019.
[Info: 15:05:17.221] Iteration: 330. Lowest Energy: -129.02.
[Info: 15:05:17.311] Iteration: 350. Lowest Energy: -129.021.
[Info: 15:05:17.371] Iteration: 360. Lowest Energy: -129.023.
[Info: 15:05:17.491] Iteration: 380. Lowest Energy: -129.024.
[Info: 15:05:17.771] Iteration: 520. Lowest Energy: -129.024.
[Info: 15:05:17.791] Iteration: 530. Lowest Energy: -129.024.
[Info: 15:05:17.901] Iteration: 600. Lowest Energy: -129.024.
[Info: 15:05:18.151] Docking run finished (maximum iterations reached).
[Info: 15:05:18.161] Pose: 0 Name: Tenofovir Energy: -129.024 RMSD: 0
[Info: 15:05:18.161] Added ligand: Tenofovir 8 -129.024
[Info: 15:05:18.161] Beginning run 9 out of 10.
[Info: 15:05:18.161] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 15:05:18.171] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 15:05:18.171] Reading 626 values.
[Info: 15:05:18.181] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 15:05:18.201] Reading 2378 values.
[Info: 15:05:18.201] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 15:05:18.231] Reading 1868 values.
[Info: 15:05:18.231] We are docking from the current active ligand: Tenofovir
[Info: 15:05:18.231] Cavity information found in workspace.
[Info: 15:05:18.231] Shared cavity grid found. Reusing it.
[Info: 15:05:18.311] Turning off construction of new poses. (iteration: 3)
[Info: 15:05:18.621] Iteration: 10. Lowest Energy: -104.407.
[Info: 15:05:18.811] Iteration: 20. Lowest Energy: -111.43.
[Info: 15:05:18.991] Iteration: 30. Lowest Energy: -125.511.
[Info: 15:05:19.171] Iteration: 40. Lowest Energy: -125.87.
[Info: 15:05:19.351] Iteration: 50. Lowest Energy: -127.931.
[Info: 15:05:19.711] Iteration: 70. Lowest Energy: -128.85.
[Info: 15:05:19.901] Iteration: 80. Lowest Energy: -130.902.
[Info: 15:05:20.251] Iteration: 100. Lowest Energy: -131.706.
[Info: 15:05:20.421] Iteration: 110. Lowest Energy: -132.079.
[Info: 15:05:20.761] Iteration: 130. Lowest Energy: -132.212.
[Info: 15:05:20.931] Iteration: 140. Lowest Energy: -132.35.
[Info: 15:05:21.091] Iteration: 150. Lowest Energy: -132.406.
[Info: 15:05:21.241] Iteration: 160. Lowest Energy: -132.406.
[Info: 15:05:21.401] Iteration: 170. Lowest Energy: -132.537.
[Info: 15:05:21.551] Iteration: 180. Lowest Energy: -132.554.
[Info: 15:05:21.681] Iteration: 190. Lowest Energy: -132.567.
[Info: 15:05:21.811] Iteration: 200. Lowest Energy: -132.651.
[Info: 15:05:21.941] Iteration: 210. Lowest Energy: -132.659.
[Info: 15:05:22.031] Iteration: 220. Lowest Energy: -132.721.
[Info: 15:05:22.151] Iteration: 230. Lowest Energy: -132.748.
[Info: 15:05:22.271] Iteration: 240. Lowest Energy: -132.817.
[Info: 15:05:22.361] Iteration: 250. Lowest Energy: -132.825.
[Info: 15:05:22.441] Iteration: 260. Lowest Energy: -132.827.
[Info: 15:05:22.501] Iteration: 270. Lowest Energy: -132.829.
[Info: 15:05:22.711] Iteration: 290. Lowest Energy: -132.831.
[Info: 15:05:22.831] Iteration: 310. Lowest Energy: -132.834.
[Info: 15:05:23.011] Iteration: 360. Lowest Energy: -132.834.
[Info: 15:05:23.141] Iteration: 410. Lowest Energy: -132.834.
[Info: 15:05:23.211] Iteration: 450. Lowest Energy: -132.834.
[Info: 15:05:23.221] Iteration: 470. Lowest Energy: -132.834.
[Info: 15:05:23.451] Docking run finished (maximum iterations reached).
[Info: 15:05:23.451] Pose: 0 Name: Tenofovir Energy: -132.834 RMSD: 0
[Info: 15:05:23.461] Added ligand: Tenofovir 9 -132.834
[Info: 15:05:23.471] Beginning run 10 out of 10.
[Info: 15:05:23.471] Source Ligand was randomized. This will destroy its original
orientation.
[Info: 15:05:23.471] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp2a.csv
[Info: 15:05:23.481] Reading 626 values.
[Info: 15:05:23.481] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp2sp3a.csv
[Info: 15:05:23.511] Reading 2378 values.
[Info: 15:05:23.511] Reading bias file: C:/Program
Files/Molegro/MVD/bin/../Misc/Data/sp3sp3a.csv
[Info: 15:05:23.531] Reading 1868 values.
[Info: 15:05:23.531] We are docking from the current active ligand: Tenofovir
[Info: 15:05:23.541] Cavity information found in workspace.
[Info: 15:05:23.541] Shared cavity grid found. Reusing it.
[Info: 15:05:23.621] Turning off construction of new poses. (iteration: 3)
[Info: 15:05:24.241] Iteration: 10. Lowest Energy: -116.755.
[Info: 15:05:24.591] Iteration: 30. Lowest Energy: -117.14.
[Info: 15:05:25.291] Iteration: 70. Lowest Energy: -117.189.
[Info: 15:05:25.471] Iteration: 80. Lowest Energy: -117.597.
[Info: 15:05:25.641] Iteration: 90. Lowest Energy: -119.544.
[Info: 15:05:25.991] Iteration: 110. Lowest Energy: -119.628.
[Info: 15:05:26.331] Iteration: 130. Lowest Energy: -119.663.
[Info: 15:05:26.661] Iteration: 150. Lowest Energy: -119.78.
[Info: 15:05:26.851] Iteration: 160. Lowest Energy: -119.992.
[Info: 15:05:27.021] Iteration: 170. Lowest Energy: -120.131.
[Info: 15:05:27.181] Iteration: 180. Lowest Energy: -120.377.
[Info: 15:05:27.351] Iteration: 190. Lowest Energy: -120.539.
[Info: 15:05:27.671] Iteration: 210. Lowest Energy: -120.549.
[Info: 15:05:27.971] Iteration: 230. Lowest Energy: -120.664.
[Info: 15:05:28.431] Iteration: 260. Lowest Energy: -121.285.
[Info: 15:05:28.591] Iteration: 270. Lowest Energy: -121.362.
[Info: 15:05:29.051] Iteration: 300. Lowest Energy: -121.485.
[Info: 15:05:29.211] Iteration: 310. Lowest Energy: -121.509.
[Info: 15:05:29.351] Iteration: 320. Lowest Energy: -121.563.
[Info: 15:05:29.481] Iteration: 330. Lowest Energy: -121.579.
[Info: 15:05:29.621] Iteration: 340. Lowest Energy: -121.589.
[Info: 15:05:29.741] Iteration: 350. Lowest Energy: -121.594.
[Info: 15:05:30.921] Iteration: 460. Lowest Energy: -121.594.
[Info: 15:05:31.031] Iteration: 470. Lowest Energy: -121.594.
[Info: 15:05:31.141] Iteration: 480. Lowest Energy: -121.594.
[Info: 15:05:31.271] Iteration: 490. Lowest Energy: -121.595.
[Info: 15:05:31.371] Iteration: 500. Lowest Energy: -121.595.
[Info: 15:05:31.931] Iteration: 560. Lowest Energy: -121.595.
[Info: 15:05:32.131] Iteration: 580. Lowest Energy: -121.597.
[Info: 15:05:32.881] Iteration: 680. Lowest Energy: -121.599.
[Info: 15:05:32.971] Iteration: 690. Lowest Energy: -121.599.
[Info: 15:05:33.191] Iteration: 730. Lowest Energy: -121.599.
[Info: 15:05:33.351] Docking run finished (maximum iterations reached).
[Info: 15:05:33.361] Pose: 0 Name: Tenofovir Energy: -121.599 RMSD: 0
[Info: 15:05:33.361] Pose: 1 Name: Tenofovir Energy: -116.36 RMSD: 0
[Info: 15:05:33.361] Pose: 2 Name: Tenofovir Energy: -115.269 RMSD: 0
[Info: 15:05:33.361] Added ligand: Tenofovir 10 -121.599
[Info: 15:05:33.361] Added ligand: Tenofovir 10 -116.36
[Info: 15:05:33.371] Added ligand: Tenofovir 10 -115.269
[Info: 15:05:33.371] All runs finished.
[Info: 15:05:33.381] == Postprocessing: Tenofovir [1/5] ==
[Info: 15:05:33.941] Optimizing using Nelder-Mead Simplex Minimization (using non-
grid forcefield and hbond directionality).
[Info: 15:05:41.491] -> Energy before/after (diff): -134.697/-136.213 (-1.51623)
[Info: 15:05:41.501] Determining optimal h-bond configurations for ligand/receptor
(6 bonds).
[Info: 15:05:41.511] -> Initial Energy: -136.213.
[Info: 15:05:41.511] -> HBond energy before orientation: -9.59003. (Geometry not
taken into account for rotatable hbond donors)
[Info: 15:05:41.511] -> HBond energy after orientation: -7.09003. (With full
geometric penalty). Difference: 2.5.
[Info: 15:05:41.511] == Postprocessing: Tenofovir [2/5] ==
[Info: 15:05:42.081] Optimizing using Nelder-Mead Simplex Minimization (using non-
grid forcefield and hbond directionality).
[Info: 15:05:49.501] -> Energy before/after (diff): -128.06/-132.641 (-4.58086)
[Info: 15:05:49.511] Determining optimal h-bond configurations for ligand/receptor
(7 bonds).
[Info: 15:05:49.521] -> Initial Energy: -132.641.
[Info: 15:05:49.531] -> HBond energy before orientation: -11.2276. (Geometry not
taken into account for rotatable hbond donors)
[Info: 15:05:49.531] -> HBond energy after orientation: -3.55664. (With full
geometric penalty). Difference: 7.67092.
[Info: 15:05:49.531] == Postprocessing: Tenofovir [3/5] ==
[Info: 15:05:50.091] Optimizing using Nelder-Mead Simplex Minimization (using non-
grid forcefield and hbond directionality).
[Info: 15:05:57.501] -> Energy before/after (diff): -130.315/-131.83 (-1.51549)
[Info: 15:05:57.511] Determining optimal h-bond configurations for ligand/receptor
(6 bonds).
[Info: 15:05:57.521] -> Initial Energy: -131.83.
[Info: 15:05:57.521] -> HBond energy before orientation: -4.87593. (Geometry not
taken into account for rotatable hbond donors)
[Info: 15:05:57.521] -> HBond energy after orientation: -3.75819. (With full
geometric penalty). Difference: 1.11775.
[Info: 15:05:57.521] == Postprocessing: Tenofovir [4/5] ==
[Info: 15:05:58.091] Optimizing using Nelder-Mead Simplex Minimization (using non-
grid forcefield and hbond directionality).
[Info: 15:06:05.461] -> Energy before/after (diff): -129.972/-131.038 (-1.0653)
[Info: 15:06:05.471] Determining optimal h-bond configurations for ligand/receptor
(7 bonds).
[Info: 15:06:05.481] -> Initial Energy: -131.038.
[Info: 15:06:05.491] -> HBond energy before orientation: -10.7982. (Geometry not
taken into account for rotatable hbond donors)
[Info: 15:06:05.491] -> HBond energy after orientation: -6.9548. (With full
geometric penalty). Difference: 3.84337.
[Info: 15:06:05.491] == Postprocessing: Tenofovir [5/5] ==
[Info: 15:06:06.051] Optimizing using Nelder-Mead Simplex Minimization (using non-
grid forcefield and hbond directionality).
[Info: 15:06:13.501] -> Energy before/after (diff): -128.21/-130.471 (-2.26083)
[Info: 15:06:13.511] Determining optimal h-bond configurations for ligand/receptor
(11 bonds).
[Info: 15:06:13.521] -> Initial Energy: -130.471.
[Info: 15:06:13.521] -> HBond energy before orientation: -10.1425. (Geometry not
taken into account for rotatable hbond donors)
[Info: 15:06:13.521] -> HBond energy after orientation: -5.03764. (With full
geometric penalty). Difference: 5.10482.
[Info: 15:06:13.521] Saving poses in dir:D:/antivirus/2JLE dan Tenofovir/
[Info: 15:06:14.191] Saving pose: [00]Tenofovir.mvdml
[Info: 15:06:14.191] Saving file: D:/antivirus/2JLE dan Tenofovir/
[00]Tenofovir.mvdml
[Info: 15:06:14.221] Saved ligand: [00]Tenofovir.mvdml Tenofovir -134.183 -133.713
-97.6597 5
[Info: 15:06:14.221] Saving pose: [01]Tenofovir.mvdml
[Info: 15:06:14.221] Saving file: D:/antivirus/2JLE dan Tenofovir/
[01]Tenofovir.mvdml
[Info: 15:06:14.231] Saved ligand: [01]Tenofovir.mvdml Tenofovir -132.834 -124.97
-90.2091 5
[Info: 15:06:14.231] Saving pose: [02]Tenofovir.mvdml
[Info: 15:06:14.231] Saving file: D:/antivirus/2JLE dan Tenofovir/
[02]Tenofovir.mvdml
[Info: 15:06:14.251] Saved ligand: [02]Tenofovir.mvdml Tenofovir -129.024 -130.203
-95.6788 5
[Info: 15:06:14.261] Saving pose: [03]Tenofovir.mvdml
[Info: 15:06:14.261] Saving file: D:/antivirus/2JLE dan Tenofovir/
[03]Tenofovir.mvdml
[Info: 15:06:14.261] Saved ligand: [03]Tenofovir.mvdml Tenofovir -128.485 -127.194
-99.6686 5
[Info: 15:06:14.271] Saving pose: [04]Tenofovir.mvdml
[Info: 15:06:14.271] Saving file: D:/antivirus/2JLE dan Tenofovir/
[04]Tenofovir.mvdml
[Info: 15:06:14.271] Saved ligand: [04]Tenofovir.mvdml Tenofovir -126.638 -125.366
-93.4532 5
[Info: 15:06:14.281] Adding output file: D:/antivirus/2JLE dan
Tenofovir/DockingResults.mvdresults
[Info: 15:06:14.311] Releasing memory for 1 grids
[Info: 15:06:14.381] Script finished.
[Info: 15:06:14.381]
[Info: 15:06:14.381] Import the results file into MVD by:
[Info: 15:06:14.381] 1) selecting 'Import Docking Results (*.mvdresults)...' from
the file menu
[Info: 15:06:14.381] 2) or dragging and dropping the results file onto the MVD
application
[Info: 15:06:14.381]
[Info: 15:06:14.381] (Hint: you can drag the icon below onto the main application
to inspect the results.)
[Info: 15:06:14.381]
[Info: 15:06:14.391] It is safe to close this window now
[Info: 15:14:47.781] User pressed stop...
[Info: 15:14:47.781] Trying to close script interface...