Phi-Psi Map Lesson, Output File Phi-Psi Map Lesson, Output FileDISCOVER Molecular Simulation Program Version: 95.0 Beta Build: 950612 Date: Wed Jun 14 11:28:44 1995 User Name: marj Host Name: iris90 Host Type: iris ---------------------------------------------------------------- Licensed by BIOSYM Technologies to BIOSYM SAN DIEGO ---------------------------------------------------------------- NLS: License for Discover Checked Out randomSeed is set to 154527The randomSeed variable is actually irrelevant to a run that does not use dynamics.
Line 12:BTCL> beginLines from the input file are printed in the output file, so that you have a permanent record of the calculation conditions.
INPUT FILES ___________ File Type Name --------- ---- Forcefield /ax10/bioroot/develop/release950/irix5r4/biosym_lib/cvff.xfrc Molecular data pp0.mdf Coordinate pp0.carThe above were the default forcefield and molecule-specification files.
A subset of the default forcefield is specified:
Line 15:BTCL> forcefield nonbond \
-separate_coulomb \
vdw \
summation_method = no_cutoff \
coulomb \
-distance_dependent_dielectric
Line 24:BTCL> $count = 0
Line 27:BTCL> for {$phi = -180} {$phi <= 180} {$phi = $phi + 30} {
#
#Stage Name: ..5 geometry
molGeom set \
torsion "$phi" \
"PP:1:C1" "PP:1:C2" "PP:1:C3" "PP:1:C4"
#
#Stage Name: ..6 restraint
restraint create "5__restraint" torsion "PP:1:C1" "PP:1:C2" "PP:1:C3" "PP:1:C4"
restraint function "5__restraint" cosine "1000.0" "1"
restraint target "5__restraint" "$phi"
#
#Stage Name: ..7 loop
for {$psi = -180} {$psi <= 180} {$psi = $psi + 30} {
#
#Stage Name: ....8 command
$count = $count + 1
#
#Stage Name: ....9 geometry
molGeom set \
torsion "$psi" \
"PP:1:C2" "PP:1:C3" "PP:1:C4" "PP:1:C5"
#
#Stage Name: ....10 restraint
restraint create "8__restraint" torsion "PP:1:C2" "PP:1:C3" "PP:1:C4" "PP:1:C5"
restraint function "8__restraint" cosine "1000.0" "1"
restraint target "8__restraint" "$psi"
#
#Stage Name: ....11 minimize
minimize \
iteration_limit = 300 movement_limit = 0.200 \
sd \
convergence = 1000.0 line_search_precision = 0.100 \
cg \
convergence = 10.0 method = polak \
line_search_precision = 0.100 \
newton \
convergence = 0.001 method = bfgs \
line_search_precision = 0.900 max_atoms = 200 \
final_convergence = 0.001
#
writeFile coordinate filename = .cor
#
#Stage Name: ..12 file control
writeFile archive frame = $count
#
#Stage Name: ..13 end
}
#
#Stage Name: 14 end
}
MOLECULAR TOPOLOGY
__________________
Number of molecules: 1
Number of residues: 1
Number of atoms: 23
Number of atom types: 6
Number of bonds: 22
Number of angles: 42
Number of torsions: 54
FORCEFIELD OPTIONS
__________________
Filename : cvff.frc
Definition name : cvff_nocross_nomorse
Version : 2.3
Last modification date : 7/29/93
# of automatic parameters : 0
Summation method for vdW : Atom based (no cutoffs)
Summation method for Coulomb : Atom based (no cutoffs)
Dielectric : 1.00
Minimize: Successful completion
Maximum derivative = 0.000055
Last method used = Quasi Newton (BFGS)
Total number of iterations = 79
Total number of function calls = 119
CPU time used = 4.81 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 359.409265 -18.946906
Internal 6.592857 6.650139
bond 3.075786 0.953164
angle 3.369760 4.984977
torsion 0.147311 0.711998
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond 352.816408 -25.686327
vdW 384.046405 6.808356
vdW_repulsive 408.024480 21.542793
vdW_dispersive -23.978074 -14.734437
electrostatic -31.229997 -32.494684
hydrogenbond 0.000000 0.000000
restraint 0.000000 0.089283
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000000 0.089283
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000655
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 97
CPU time used = 3.68 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -18.534423 -21.582924
Internal 7.987485 4.849548
bond 0.953164 0.794973
angle 4.984977 2.678217
torsion 2.049344 1.376358
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.566550 -26.442510
vdW 6.178907 6.157575
vdW_repulsive 20.106791 20.711812
vdW_dispersive -13.927884 -14.554237
electrostatic -32.745457 -32.600085
hydrogenbond 0.000000 0.000000
restraint 0.044642 0.010038
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.044642 0.010038
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000231
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 101
CPU time used = 3.78 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -19.895164 -20.596250
Internal 6.409715 5.709371
bond 0.794973 0.803832
angle 2.678217 2.033773
torsion 2.936525 2.871766
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.313048 -26.335637
vdW 6.462067 6.377151
vdW_repulsive 20.482853 20.596223
vdW_dispersive -14.020785 -14.219072
electrostatic -32.775115 -32.712788
hydrogenbond 0.000000 0.000000
restraint 0.008168 0.030016
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.008168 0.030016
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000042
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 102
CPU time used = 3.83 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -21.747431 -22.344857
Internal 4.486051 4.249732
bond 0.803832 0.755463
angle 2.033773 2.200707
torsion 1.648446 1.293562
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.260787 -26.657682
vdW 6.420037 6.218514
vdW_repulsive 20.645597 20.426316
vdW_dispersive -14.225560 -14.207802
electrostatic -32.680824 -32.876196
hydrogenbond 0.000000 0.000000
restraint 0.027304 0.063094
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.027304 0.063094
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000141
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 99
CPU time used = 3.71 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -23.240896 -23.940432
Internal 3.075199 3.020787
bond 0.755463 0.677227
angle 2.200707 2.259874
torsion 0.119029 0.083685
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.339635 -26.971061
vdW 6.388018 5.606331
vdW_repulsive 20.995245 19.938209
vdW_dispersive -14.607226 -14.331878
electrostatic -32.727654 -32.577392
hydrogenbond 0.000000 0.000000
restraint 0.023540 0.009842
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.023540 0.009842
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000008
Last method used = Quasi Newton (BFGS)
Total number of iterations = 75
Total number of function calls = 106
CPU time used = 3.98 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -15.920234 -19.956546
Internal 4.378213 5.838825
bond 0.677227 0.836350
angle 2.259874 3.960374
torsion 1.441111 1.042101
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -20.305118 -26.037639
vdW 12.043246 6.262062
vdW_repulsive 28.147284 20.806325
vdW_dispersive -16.104038 -14.544262
electrostatic -32.348365 -32.299701
hydrogenbond 0.000000 0.000000
restraint 0.006672 0.242269
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.006672 0.242269
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000338
Last method used = Quasi Newton (BFGS)
Total number of iterations = 80
Total number of function calls = 119
CPU time used = 4.49 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 19.200611 -13.508494
Internal 7.643920 10.739157
bond 0.836350 1.211662
angle 3.960374 6.177815
torsion 2.847196 3.349680
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond 11.497426 -24.344888
vdW 43.425500 7.696995
vdW_repulsive 61.384167 22.463875
vdW_dispersive -17.958667 -14.766879
electrostatic -31.928073 -32.041883
hydrogenbond 0.000000 0.000000
restraint 0.059264 0.097236
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.059264 0.097236
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000053
Last method used = Quasi Newton (BFGS)
Total number of iterations = 73
Total number of function calls = 106
CPU time used = 4.11 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -13.391662 -15.584003
Internal 9.491063 9.147542
bond 1.211662 1.078626
angle 6.177815 6.520118
torsion 2.101586 1.548799
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -22.968616 -24.865891
vdW 8.935938 7.173849
vdW_repulsive 24.225418 22.192799
vdW_dispersive -15.289479 -15.018951
electrostatic -31.904554 -32.039740
hydrogenbond 0.000000 0.000000
restraint 0.085891 0.134346
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.085891 0.134346
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000453
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 99
CPU time used = 4.00 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.935697 -18.946986
Internal 8.004419 6.924492
bond 1.078626 0.846378
angle 6.520118 5.406521
torsion 0.405675 0.671592
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.023981 -25.931208
vdW 5.952241 5.740248
vdW_repulsive 20.720466 20.542754
vdW_dispersive -14.768226 -14.802506
electrostatic -31.976222 -31.671456
hydrogenbond 0.000000 0.000000
restraint 0.083865 0.059731
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.083865 0.059731
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000196
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 103
CPU time used = 3.94 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.482114 -19.729616
Internal 8.125466 6.254040
bond 0.846378 0.801106
angle 5.406521 4.391887
torsion 1.872567 1.061047
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.640771 -26.027013
vdW 6.062636 5.490372
vdW_repulsive 20.868952 20.410021
vdW_dispersive -14.806316 -14.919649
electrostatic -31.703407 -31.517385
hydrogenbond 0.000000 0.000000
restraint 0.033190 0.043357
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.033190 0.043357
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000066
Last method used = Quasi Newton (BFGS)
Total number of iterations = 77
Total number of function calls = 114
CPU time used = 4.29 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -3.827208 -14.688801
Internal 8.057058 10.135277
bond 0.801106 1.018885
angle 4.391887 6.109722
torsion 2.864065 3.006671
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -11.905305 -24.998407
vdW 19.567641 6.618376
vdW_repulsive 36.200956 21.296699
vdW_dispersive -16.633315 -14.678323
electrostatic -31.472946 -31.616783
hydrogenbond 0.000000 0.000000
restraint 0.021039 0.174329
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.021039 0.174329
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000014
Last method used = Quasi Newton (BFGS)
Total number of iterations = 75
Total number of function calls = 107
CPU time used = 4.05 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -12.876414 -15.314102
Internal 9.485694 9.249667
bond 1.018885 1.128552
angle 6.109722 6.387631
torsion 2.357087 1.733484
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -22.471188 -24.721740
vdW 9.309577 7.513346
vdW_repulsive 24.684313 22.454149
vdW_dispersive -15.374736 -14.940803
electrostatic -31.780766 -32.235086
hydrogenbond 0.000000 0.000000
restraint 0.109080 0.157971
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.109080 0.157971
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000438
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 98
CPU time used = 3.69 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.773498 -18.946906
Internal 7.858993 6.650168
bond 1.128552 0.953180
angle 6.387631 4.985015
torsion 0.342810 0.711973
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.745964 -25.686359
vdW 6.639184 6.808331
vdW_repulsive 21.101169 21.542751
vdW_dispersive -14.461985 -14.734421
electrostatic -32.385148 -32.494690
hydrogenbond 0.000000 0.000000
restraint 0.113473 0.089285
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.113473 0.089285
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000132
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 102
CPU time used = 3.85 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -12.685565 -15.314102
Internal 8.105256 9.249657
bond 0.953180 1.128549
angle 4.985015 6.387622
torsion 2.167061 1.733487
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -20.790822 -24.721731
vdW 11.544569 7.513356
vdW_repulsive 27.677533 22.454163
vdW_dispersive -16.132963 -14.940807
electrostatic -32.335391 -32.235087
hydrogenbond 0.000000 0.000000
restraint 0.000000 0.157971
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000000 0.157971
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000849
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 98
CPU time used = 3.70 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -15.067552 -17.813510
Internal 10.709773 7.513737
bond 1.128549 0.975793
angle 6.387622 3.863667
torsion 3.193602 2.674276
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.821823 -25.420301
vdW 6.644467 6.911152
vdW_repulsive 20.645924 21.588211
vdW_dispersive -14.001456 -14.677059
electrostatic -32.466290 -32.331453
hydrogenbond 0.000000 0.000000
restraint 0.044498 0.093054
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.044498 0.093054
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000129
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 100
CPU time used = 3.76 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -14.681839 -15.488842
Internal 9.105068 9.186608
bond 0.975793 1.112877
angle 3.863667 3.846673
torsion 4.265607 4.227058
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -23.876995 -24.802313
vdW 8.632458 7.679631
vdW_repulsive 23.083220 21.948769
vdW_dispersive -14.450762 -14.269138
electrostatic -32.509453 -32.481944
hydrogenbond 0.000000 0.000000
restraint 0.090088 0.126863
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.090088 0.126863
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000085
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 101
CPU time used = 3.81 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.422547 -18.131811
Internal 7.928225 7.025551
bond 1.112877 0.998928
angle 3.846673 3.697658
torsion 2.968675 2.328965
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.473471 -25.313359
vdW 6.994196 7.354929
vdW_repulsive 21.152333 21.731917
vdW_dispersive -14.158137 -14.376988
electrostatic -32.467667 -32.668287
hydrogenbond 0.000000 0.000000
restraint 0.122699 0.155997
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.122699 0.155997
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000224
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 100
CPU time used = 3.76 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.746567 -19.435285
Internal 6.017155 5.915406
bond 0.998928 0.957796
angle 3.697658 3.762451
torsion 1.320569 1.195159
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -23.852151 -25.614132
vdW 8.580319 6.906098
vdW_repulsive 23.810655 21.645943
vdW_dispersive -15.230336 -14.739845
electrostatic -32.432470 -32.520229
hydrogenbond 0.000000 0.000000
restraint 0.088429 0.263441
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.088429 0.263441
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000189
Last method used = Quasi Newton (BFGS)
Total number of iterations = 82
Total number of function calls = 126
CPU time used = 4.64 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 307.219429 -11.931100
Internal 7.315048 11.966885
bond 0.957796 1.180397
angle 3.762451 7.377181
torsion 2.594801 3.409307
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond 299.691072 -24.280221
vdW 331.686747 7.649008
vdW_repulsive 355.548260 22.312528
vdW_dispersive -23.861513 -14.663520
electrostatic -31.995674 -31.929229
hydrogenbond 0.000000 0.000000
restraint 0.213309 0.382236
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.213309 0.382236
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000199
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 103
CPU time used = 3.88 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -3.268918 -7.063589
Internal 13.682289 15.665827
bond 1.180397 1.494116
angle 7.377181 9.898265
torsion 5.124710 4.273446
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -17.155394 -22.931845
vdW 14.516770 8.735657
vdW_repulsive 31.028483 23.755876
vdW_dispersive -16.511713 -15.020219
electrostatic -31.672164 -31.667502
hydrogenbond 0.000000 0.000000
restraint 0.204188 0.202428
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.204188 0.202428
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000128
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 104
CPU time used = 3.91 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -7.743549 -9.719373
Internal 14.294835 14.032216
bond 1.494116 1.242608
angle 9.898265 10.255334
torsion 2.902454 2.534273
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -22.234140 -23.966477
vdW 9.263345 7.497464
vdW_repulsive 24.488165 22.453806
vdW_dispersive -15.224819 -14.956342
electrostatic -31.497485 -31.463941
hydrogenbond 0.000000 0.000000
restraint 0.195756 0.214889
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.195756 0.214889
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000168
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 98
CPU time used = 3.70 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -13.100571 -15.178922
Internal 13.095177 9.776133
bond 1.242608 0.994935
angle 10.255334 7.083750
torsion 1.597234 1.697448
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.297704 -25.069567
vdW 5.178707 6.174500
vdW_repulsive 19.584905 21.268872
vdW_dispersive -14.406198 -15.094372
electrostatic -31.476411 -31.244067
hydrogenbond 0.000000 0.000000
restraint 0.101956 0.114512
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.101956 0.114512
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000187
Last method used = Quasi Newton (BFGS)
Total number of iterations = 79
Total number of function calls = 119
CPU time used = 4.41 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 10.466183 -13.381369
Internal 11.025196 11.027943
bond 0.994935 1.032079
angle 7.083750 7.514370
torsion 2.946511 2.481494
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -0.633912 -24.790835
vdW 30.529037 6.303140
vdW_repulsive 47.690144 21.164994
vdW_dispersive -17.161107 -14.861854
electrostatic -31.162949 -31.093974
hydrogenbond 0.000000 0.000000
restraint 0.074898 0.381523
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.074898 0.381523
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000591
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 104
CPU time used = 3.90 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -1.804482 -7.597742
Internal 12.876500 15.231326
bond 1.032079 1.389334
angle 7.514370 9.225502
torsion 4.330051 4.616490
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -14.929265 -23.095340
vdW 16.243145 8.165963
vdW_repulsive 32.887626 23.103509
vdW_dispersive -16.644481 -14.937546
electrostatic -31.172410 -31.261302
hydrogenbond 0.000000 0.000000
restraint 0.248283 0.266272
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.248283 0.266272
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000407
Last method used = Quasi Newton (BFGS)
Total number of iterations = 76
Total number of function calls = 107
CPU time used = 4.07 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -0.474797 -8.487009
Internal 14.531043 14.295260
bond 1.389334 1.526010
angle 9.225502 9.945386
torsion 3.916207 2.823864
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -15.216065 -23.036220
vdW 16.150520 8.823893
vdW_repulsive 32.238255 23.865947
vdW_dispersive -16.087734 -15.042054
electrostatic -31.366586 -31.860113
hydrogenbond 0.000000 0.000000
restraint 0.210225 0.253951
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.210225 0.253951
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000018
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 104
CPU time used = 3.97 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -12.862544 -15.314102
Internal 13.161862 9.249668
bond 1.526010 1.128553
angle 9.945386 6.387632
torsion 1.690466 1.733483
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.151389 -24.721741
vdW 5.957592 7.513345
vdW_repulsive 19.908603 22.454148
vdW_dispersive -13.951011 -14.940803
electrostatic -32.108981 -32.235087
hydrogenbond 0.000000 0.000000
restraint 0.126983 0.157971
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.126983 0.157971
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000919
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 103
CPU time used = 3.94 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -12.682077 -14.688801
Internal 10.616138 10.135281
bond 1.128553 1.018858
angle 6.387632 6.109722
torsion 3.099953 3.006701
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -23.298214 -24.998395
vdW 8.748071 6.618392
vdW_repulsive 23.916572 21.296719
vdW_dispersive -15.168501 -14.678327
electrostatic -32.046286 -31.616787
hydrogenbond 0.000000 0.000000
restraint 0.000000 0.174312
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000000 0.174312
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000031
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 99
CPU time used = 3.78 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -13.468244 -15.872899
Internal 11.441841 9.299671
bond 1.018858 0.972853
angle 6.109722 4.600635
torsion 4.313260 3.726182
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -24.975328 -25.217701
vdW 6.936033 6.577762
vdW_repulsive 21.021938 21.048388
vdW_dispersive -14.085905 -14.470625
electrostatic -31.911361 -31.795463
hydrogenbond 0.000000 0.000000
restraint 0.065243 0.045131
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.065243 0.045131
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000062
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 101
CPU time used = 3.85 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -12.434665 -12.789750
Internal 11.062776 11.610768
bond 0.972853 1.150595
angle 4.600635 4.898083
torsion 5.489287 5.562091
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -23.510164 -24.411393
vdW 8.488387 7.520400
vdW_repulsive 22.911060 21.646236
vdW_dispersive -14.422673 -14.125836
electrostatic -31.998551 -31.931793
hydrogenbond 0.000000 0.000000
restraint 0.012723 0.010874
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.012723 0.010874
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000153
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 101
CPU time used = 3.85 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -14.647057 -15.167713
Internal 10.541744 9.499486
bond 1.150595 1.108180
angle 4.898083 4.214668
torsion 4.493067 4.176638
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.198283 -24.686390
vdW 6.642281 7.429671
vdW_repulsive 20.884500 21.962310
vdW_dispersive -14.242219 -14.532639
electrostatic -31.840564 -32.116061
hydrogenbond 0.000000 0.000000
restraint 0.009481 0.019191
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.009481 0.019191
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000150
Last method used = Quasi Newton (BFGS)
Total number of iterations = 79
Total number of function calls = 116
CPU time used = 4.37 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 58.561337 -13.455189
Internal 8.223979 10.955010
bond 1.108180 1.155938
angle 4.214668 6.434795
torsion 2.901131 3.364277
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond 50.337203 -24.476049
vdW 82.064133 7.283051
vdW_repulsive 101.219409 21.945330
vdW_dispersive -19.155277 -14.662279
electrostatic -31.726929 -31.759100
hydrogenbond 0.000000 0.000000
restraint 0.000154 0.065850
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000154 0.065850
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000372
Last method used = Quasi Newton (BFGS)
Total number of iterations = 75
Total number of function calls = 110
CPU time used = 4.18 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 2.738708 -7.787523
Internal 12.125032 15.666548
bond 1.155938 1.289707
angle 6.434795 10.460393
torsion 4.534299 3.916449
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -9.386334 -23.606718
vdW 22.047571 7.611715
vdW_repulsive 39.635526 22.300240
vdW_dispersive -17.587955 -14.688525
electrostatic -31.433905 -31.218433
hydrogenbond 0.000000 0.000000
restraint 0.000010 0.152646
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000010 0.152646
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000069
Last method used = Quasi Newton (BFGS)
Total number of iterations = 74
Total number of function calls = 105
CPU time used = 3.99 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -0.738571 -3.503978
Internal 17.499494 19.132368
bond 1.289707 1.495108
angle 10.460393 12.041162
torsion 5.749395 5.596099
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -18.238821 -22.673059
vdW 12.699548 7.960737
vdW_repulsive 28.658969 22.646490
vdW_dispersive -15.959421 -14.685753
electrostatic -30.938369 -30.633796
hydrogenbond 0.000000 0.000000
restraint 0.000756 0.036713
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000756 0.036713
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000348
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 95
CPU time used = 3.67 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -6.352267 -8.237727
Internal 18.203207 15.282401
bond 1.495108 1.218553
angle 12.041162 9.453476
torsion 4.666937 4.610371
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -24.592032 -23.694052
vdW 5.903747 7.000704
vdW_repulsive 20.068278 22.026237
vdW_dispersive -14.164532 -15.025533
electrostatic -30.495779 -30.694756
hydrogenbond 0.000000 0.000000
restraint 0.036559 0.173924
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.036559 0.173924
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000753
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 103
CPU time used = 3.93 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -4.749466 -11.972073
Internal 14.070478 12.764923
bond 1.218553 1.041339
angle 9.453476 8.463804
torsion 3.398449 3.259780
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -18.845157 -24.759443
vdW 11.735543 5.650768
vdW_repulsive 27.320540 20.466920
vdW_dispersive -15.584997 -14.816152
electrostatic -30.580700 -30.410211
hydrogenbond 0.000000 0.000000
restraint 0.025212 0.022447
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.025212 0.022447
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000062
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 106
CPU time used = 4.01 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -5.794394 -9.671681
Internal 13.649086 14.368797
bond 1.041339 1.076587
angle 8.463804 9.523698
torsion 4.143943 3.768512
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -19.459896 -24.177972
vdW 10.980546 6.302675
vdW_repulsive 26.917601 21.188688
vdW_dispersive -15.937056 -14.886013
electrostatic -30.440442 -30.480647
hydrogenbond 0.000000 0.000000
restraint 0.016417 0.137494
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.016417 0.137494
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000613
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 104
CPU time used = 3.93 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 3.329402 -3.678109
Internal 16.241107 19.044117
bond 1.076587 1.452645
angle 9.523698 12.373851
torsion 5.640823 5.217621
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -12.913225 -22.773331
vdW 17.562801 7.742663
vdW_repulsive 34.495260 22.500427
vdW_dispersive -16.932459 -14.757764
electrostatic -30.476026 -30.515993
hydrogenbond 0.000000 0.000000
restraint 0.001520 0.051104
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.001520 0.051104
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000003
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 101
CPU time used = 3.87 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -4.789040 -7.597742
Internal 18.642688 15.231366
bond 1.452645 1.389333
angle 12.373851 9.225518
torsion 4.816192 4.616514
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -23.457284 -23.095385
vdW 7.296054 8.165922
vdW_repulsive 21.721560 23.103459
vdW_dispersive -14.425506 -14.937537
electrostatic -30.753337 -31.261307
hydrogenbond 0.000000 0.000000
restraint 0.025556 0.266278
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.025556 0.266278
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000136
Last method used = Quasi Newton (BFGS)
Total number of iterations = 73
Total number of function calls = 106
CPU time used = 4.03 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -12.196463 -14.688801
Internal 13.961882 10.135279
bond 1.389333 1.018885
angle 9.225518 6.109721
torsion 3.347031 3.006673
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.214389 -24.998408
vdW 5.278251 6.618376
vdW_repulsive 18.941429 21.296699
vdW_dispersive -13.663177 -14.678323
electrostatic -31.492640 -31.616784
hydrogenbond 0.000000 0.000000
restraint 0.056043 0.174328
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.056043 0.174328
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000153
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 97
CPU time used = 3.74 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -18.321664 -19.729616
Internal 8.389265 6.254026
bond 1.018885 0.801101
angle 6.109721 4.391880
torsion 1.260659 1.061045
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.710929 -26.027001
vdW 4.873666 5.490388
vdW_repulsive 19.242599 20.410045
vdW_dispersive -14.368932 -14.919657
electrostatic -31.584595 -31.517389
hydrogenbond 0.000000 0.000000
restraint 0.000000 0.043359
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000000 0.043359
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000150
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 100
CPU time used = 3.82 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -18.281118 -19.073098
Internal 7.441922 7.010432
bond 0.801101 0.786808
angle 4.391880 4.296086
torsion 2.248941 1.927538
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.745360 -26.139390
vdW 6.037319 5.475176
vdW_repulsive 20.378171 19.881560
vdW_dispersive -14.340852 -14.406384
electrostatic -31.782679 -31.614566
hydrogenbond 0.000000 0.000000
restraint 0.022319 0.055860
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.022319 0.055860
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000144
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 97
CPU time used = 3.71 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -16.588864 -16.998389
Internal 8.774778 8.617602
bond 0.786808 0.845286
angle 4.296086 3.989001
torsion 3.691883 3.783316
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.396827 -25.706676
vdW 6.390793 6.025089
vdW_repulsive 20.572660 20.190723
vdW_dispersive -14.181867 -14.165633
electrostatic -31.787620 -31.731765
hydrogenbond 0.000000 0.000000
restraint 0.033185 0.090685
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.033185 0.090685
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000050
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 99
CPU time used = 3.74 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.956255 -18.590686
Internal 7.528119 7.110186
bond 0.845286 0.850727
angle 3.989001 3.774657
torsion 2.693833 2.484802
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.575053 -25.776680
vdW 6.049916 6.035876
vdW_repulsive 20.672805 20.641513
vdW_dispersive -14.622890 -14.605637
electrostatic -31.624969 -31.812556
hydrogenbond 0.000000 0.000000
restraint 0.090679 0.075808
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.090679 0.075808
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000512
Last method used = Quasi Newton (BFGS)
Total number of iterations = 78
Total number of function calls = 118
CPU time used = 4.39 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 10.255881 -16.483936
Internal 5.685802 8.949556
bond 0.850727 0.875961
angle 3.774657 6.729727
torsion 1.060418 1.343868
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond 4.496057 -25.555906
vdW 36.004743 5.848265
vdW_repulsive 54.335136 20.388889
vdW_dispersive -18.330393 -14.540624
electrostatic -31.508686 -31.404171
hydrogenbond 0.000000 0.000000
restraint 0.074021 0.122414
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.074021 0.122414
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000231
Last method used = Quasi Newton (BFGS)
Total number of iterations = 73
Total number of function calls = 104
CPU time used = 3.93 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -7.560889 -12.088514
Internal 10.054397 12.730529
bond 0.875961 0.907464
angle 6.729727 9.751577
torsion 2.448709 2.071488
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -17.676540 -25.019706
vdW 13.399446 5.694708
vdW_repulsive 29.840817 20.094901
vdW_dispersive -16.441371 -14.400194
electrostatic -31.075985 -30.714414
hydrogenbond 0.000000 0.000000
restraint 0.061254 0.200664
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.061254 0.200664
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000020
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 99
CPU time used = 3.77 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -8.212286 -9.744375
Internal 14.552569 14.311035
bond 0.907464 1.064192
angle 9.751577 9.226406
torsion 3.893528 4.020437
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -22.908993 -24.193673
vdW 7.585283 6.241090
vdW_repulsive 22.550981 20.989101
vdW_dispersive -14.965698 -14.748011
electrostatic -30.494276 -30.434763
hydrogenbond 0.000000 0.000000
restraint 0.144138 0.138263
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.144138 0.138263
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000187
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 96
CPU time used = 3.64 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -12.157085 -13.189077
Internal 13.453780 11.518896
bond 1.064192 0.961206
angle 9.226406 7.827180
torsion 3.163182 2.730509
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.749126 -24.962702
vdW 4.479634 5.375762
vdW_repulsive 18.921091 20.445817
vdW_dispersive -14.441457 -15.070055
electrostatic -30.228760 -30.338464
hydrogenbond 0.000000 0.000000
restraint 0.138261 0.254729
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.138261 0.254729
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000119
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 105
CPU time used = 3.95 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -13.346515 -16.420159
Internal 10.173991 9.075251
bond 0.961206 0.842093
angle 7.827180 6.864005
torsion 1.385605 1.369153
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -23.642813 -25.528937
vdW 6.683951 4.813246
vdW_repulsive 22.150915 20.097443
vdW_dispersive -15.466964 -15.284197
electrostatic -30.326765 -30.342184
hydrogenbond 0.000000 0.000000
restraint 0.122307 0.033528
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.122307 0.033528
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000014
Last method used = Quasi Newton (BFGS)
Total number of iterations = 74
Total number of function calls = 110
CPU time used = 4.10 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -5.419740 -12.844064
Internal 9.885823 12.215310
bond 0.842093 0.843626
angle 6.864005 9.543804
torsion 2.179726 1.827880
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -15.333589 -25.212907
vdW 14.925006 4.924399
vdW_repulsive 31.749771 19.696857
vdW_dispersive -16.824765 -14.772458
electrostatic -30.258595 -30.137306
hydrogenbond 0.000000 0.000000
restraint 0.028026 0.153533
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.028026 0.153533
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000800
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 101
CPU time used = 3.81 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -7.327104 -9.671681
Internal 14.092980 14.368775
bond 0.843626 1.076574
angle 9.543804 9.523685
torsion 3.705551 3.768516
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -21.496851 -24.177949
vdW 8.781344 6.302695
vdW_repulsive 24.199875 21.188711
vdW_dispersive -15.418531 -14.886015
electrostatic -30.278195 -30.480645
hydrogenbond 0.000000 0.000000
restraint 0.076766 0.137494
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.076766 0.137494
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000170
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 98
CPU time used = 3.70 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -11.856373 -13.381369
Internal 13.661601 11.027947
bond 1.076574 1.032077
angle 9.523685 7.514373
torsion 3.061342 2.481497
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.653950 -24.790839
vdW 5.011481 6.303135
vdW_repulsive 19.236848 21.164987
vdW_dispersive -14.225366 -14.861852
electrostatic -30.665431 -31.093974
hydrogenbond 0.000000 0.000000
restraint 0.135976 0.381523
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.135976 0.381523
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000436
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 100
CPU time used = 3.79 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.320134 -19.729616
Internal 9.779337 6.254065
bond 1.032077 0.801113
angle 7.514373 4.391903
torsion 1.232887 1.061049
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -27.232710 -26.027040
vdW 4.158886 5.490342
vdW_repulsive 17.924382 20.409974
vdW_dispersive -13.765496 -14.919632
electrostatic -31.391597 -31.517382
hydrogenbond 0.000000 0.000000
restraint 0.133240 0.043359
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.133240 0.043359
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000023
Last method used = Quasi Newton (BFGS)
Total number of iterations = 77
Total number of function calls = 113
CPU time used = 4.22 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -0.325010 -18.946986
Internal 5.531002 6.924480
bond 0.801113 0.846373
angle 4.391903 5.406505
torsion 0.337986 0.671602
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -5.856011 -25.931196
vdW 25.555078 5.740259
vdW_repulsive 42.489723 20.542774
vdW_dispersive -16.934645 -14.802515
electrostatic -31.411090 -31.671456
hydrogenbond 0.000000 0.000000
restraint 0.000000 0.059731
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000000 0.059731
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000315
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 103
CPU time used = 3.87 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -18.295266 -20.676531
Internal 8.299505 5.589620
bond 0.846373 0.796681
angle 5.406505 3.352361
torsion 2.046626 1.440577
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.621311 -26.266639
vdW 5.327233 5.621932
vdW_repulsive 19.392301 20.343474
vdW_dispersive -14.065068 -14.721542
electrostatic -31.948545 -31.888571
hydrogenbond 0.000000 0.000000
restraint 0.026541 0.000489
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.026541 0.000489
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000022
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 99
CPU time used = 3.74 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -19.159268 -19.696489
Internal 7.145553 6.440634
bond 0.796681 0.806197
angle 3.352361 2.697178
torsion 2.996511 2.937260
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.305301 -26.139770
vdW 5.729765 5.797905
vdW_repulsive 19.995534 20.316244
vdW_dispersive -14.265769 -14.518339
electrostatic -32.035066 -31.937675
hydrogenbond 0.000000 0.000000
restraint 0.000480 0.002647
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000480 0.002647
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000105
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 103
CPU time used = 3.88 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -19.596932 -20.617512
Internal 5.151966 5.663176
bond 0.806197 0.796633
angle 2.697178 3.413071
torsion 1.648592 1.453472
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -24.751131 -26.283930
vdW 7.054609 5.610033
vdW_repulsive 22.358399 20.294281
vdW_dispersive -15.303789 -14.684248
electrostatic -31.805740 -31.893963
hydrogenbond 0.000000 0.000000
restraint 0.002232 0.003242
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.002232 0.003242
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000094
Last method used = Quasi Newton (BFGS)
Total number of iterations = 79
Total number of function calls = 120
CPU time used = 4.44 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 2.710941 -19.740065
Internal 4.434519 6.536854
bond 0.796633 0.742576
angle 3.413071 5.142778
torsion 0.224815 0.651500
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -1.726001 -26.302382
vdW 29.809079 5.033021
vdW_repulsive 47.283420 19.611664
vdW_dispersive -17.474341 -14.578643
electrostatic -31.535080 -31.335403
hydrogenbond 0.000000 0.000000
restraint 0.002424 0.025463
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.002424 0.025463
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000143
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 100
CPU time used = 3.77 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -14.599605 -16.496473
Internal 7.902426 9.026544
bond 0.742576 0.841405
angle 5.142778 6.787405
torsion 2.017073 1.397734
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -22.515931 -25.626259
vdW 8.535539 5.244722
vdW_repulsive 24.572123 20.057023
vdW_dispersive -16.036584 -14.812301
electrostatic -31.051471 -30.870981
hydrogenbond 0.000000 0.000000
restraint 0.013900 0.103242
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.013900 0.103242
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000174
Last method used = Quasi Newton (BFGS)
Total number of iterations = 77
Total number of function calls = 112
CPU time used = 4.19 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -5.822951 -11.835019
Internal 10.769547 12.813893
bond 0.841405 1.076297
angle 6.787405 8.402097
torsion 3.140737 3.335499
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -16.592771 -24.651214
vdW 13.941882 5.912962
vdW_repulsive 30.412769 20.778189
vdW_dispersive -16.470887 -14.865227
electrostatic -30.534653 -30.564176
hydrogenbond 0.000000 0.000000
restraint 0.000273 0.002301
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000273 0.002301
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000443
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 98
CPU time used = 3.70 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -14.251196 -15.137961
Internal 11.509097 9.984221
bond 1.076297 0.957497
angle 8.402097 7.381568
torsion 2.030702 1.645155
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.762485 -25.187223
vdW 4.692461 5.521412
vdW_repulsive 19.480045 21.017534
vdW_dispersive -14.787584 -15.496123
electrostatic -30.454945 -30.708635
hydrogenbond 0.000000 0.000000
restraint 0.002192 0.065041
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.002192 0.065041
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000012
Last method used = Quasi Newton (BFGS)
Total number of iterations = 76
Total number of function calls = 111
CPU time used = 4.14 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -10.980593 -16.850415
Internal 8.800966 8.922997
bond 0.957497 0.809581
angle 7.381568 7.322057
torsion 0.461901 0.791359
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -19.812908 -25.778990
vdW 10.793522 4.544669
vdW_repulsive 27.152505 19.630999
vdW_dispersive -16.358984 -15.086329
electrostatic -30.606429 -30.323659
hydrogenbond 0.000000 0.000000
restraint 0.031348 0.005578
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.031348 0.005578
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000077
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 99
CPU time used = 3.75 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -14.550343 -16.420159
Internal 10.035829 9.075248
bond 0.809581 0.842093
angle 7.322057 6.864004
torsion 1.904191 1.369152
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -24.588961 -25.528935
vdW 5.815357 4.813250
vdW_repulsive 21.198902 20.097448
vdW_dispersive -15.383545 -15.284198
electrostatic -30.404318 -30.342184
hydrogenbond 0.000000 0.000000
restraint 0.002789 0.033528
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.002789 0.033528
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000190
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 101
CPU time used = 3.83 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -9.121707 -11.972073
Internal 10.861721 12.764969
bond 0.842093 1.041337
angle 6.864004 8.463856
torsion 3.155625 3.259775
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -19.988930 -24.759494
vdW 10.408467 5.650709
vdW_repulsive 26.611363 20.466834
vdW_dispersive -16.202896 -14.816124
electrostatic -30.397396 -30.410203
hydrogenbond 0.000000 0.000000
restraint 0.005502 0.022452
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.005502 0.022452
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000752
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 100
CPU time used = 3.78 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -13.713513 -15.178922
Internal 11.866781 9.776039
bond 1.041337 0.994920
angle 8.463856 7.083656
torsion 2.361587 1.697463
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.586327 -25.069466
vdW 5.087577 6.174623
vdW_repulsive 19.541764 21.269062
vdW_dispersive -14.454187 -15.094439
electrostatic -30.673904 -31.244089
hydrogenbond 0.000000 0.000000
restraint 0.006033 0.114506
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.006033 0.114506
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000297
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 99
CPU time used = 3.73 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -18.212748 -18.946986
Internal 8.515158 6.924496
bond 0.994920 0.846378
angle 7.083656 5.406536
torsion 0.436582 0.671582
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.767519 -25.931215
vdW 4.722326 5.740253
vdW_repulsive 18.968364 20.542754
vdW_dispersive -14.246038 -14.802501
electrostatic -31.489845 -31.671468
hydrogenbond 0.000000 0.000000
restraint 0.039613 0.059734
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.039613 0.059734
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000219
Last method used = Quasi Newton (BFGS)
Total number of iterations = 73
Total number of function calls = 104
CPU time used = 3.91 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -12.807446 -15.584003
Internal 8.465568 9.147556
bond 0.846378 1.078629
angle 5.406536 6.520139
torsion 2.212654 1.548788
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -21.273014 -24.865905
vdW 10.494233 7.173837
vdW_repulsive 26.333227 22.192782
vdW_dispersive -15.838994 -15.018945
electrostatic -31.767247 -32.039743
hydrogenbond 0.000000 0.000000
restraint 0.000000 0.134346
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000000 0.134346
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000534
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 98
CPU time used = 3.72 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -15.189808 -17.780472
Internal 10.702663 7.520067
bond 1.078629 0.972296
angle 6.520139 3.845326
torsion 3.103895 2.702445
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.942951 -25.382199
vdW 6.336287 6.700677
vdW_repulsive 20.449634 21.509365
vdW_dispersive -14.113347 -14.808689
electrostatic -32.279238 -32.082876
hydrogenbond 0.000000 0.000000
restraint 0.050480 0.081661
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.050480 0.081661
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000167
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 96
CPU time used = 3.67 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -15.265390 -15.952772
Internal 8.950448 9.172793
bond 0.972296 0.990504
angle 3.845326 4.031848
torsion 4.132826 4.150441
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -24.295585 -25.222858
vdW 7.911962 6.851086
vdW_repulsive 22.549196 21.246180
vdW_dispersive -14.637234 -14.395094
electrostatic -32.207547 -32.073944
hydrogenbond 0.000000 0.000000
restraint 0.079747 0.097292
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.079747 0.097292
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000010
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 100
CPU time used = 3.77 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.636766 -18.257877
Internal 7.712710 7.371610
bond 0.990504 0.908760
angle 4.031848 4.206444
torsion 2.690359 2.256406
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.446129 -25.703824
vdW 6.488769 6.353095
vdW_repulsive 21.249900 21.051247
vdW_dispersive -14.761131 -14.698152
electrostatic -31.934898 -32.056919
hydrogenbond 0.000000 0.000000
restraint 0.096652 0.074337
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.096652 0.074337
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000259
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 97
CPU time used = 3.64 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.681694 -18.923205
Internal 6.476719 6.788534
bond 0.908760 0.871676
angle 4.206444 4.496614
torsion 1.361515 1.420244
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -24.198028 -25.844670
vdW 7.575750 5.769394
vdW_repulsive 23.394488 20.763062
vdW_dispersive -15.818738 -14.993668
electrostatic -31.773778 -31.614063
hydrogenbond 0.000000 0.000000
restraint 0.039616 0.132931
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.039616 0.132931
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000022
Last method used = Quasi Newton (BFGS)
Total number of iterations = 80
Total number of function calls = 114
CPU time used = 4.24 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 93.698910 -12.004714
Internal 8.286233 12.267959
bond 0.871676 1.065474
angle 4.496614 7.714598
torsion 2.917944 3.487887
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond 85.329566 -24.565836
vdW 116.462573 6.487156
vdW_repulsive 137.273583 21.325327
vdW_dispersive -20.811010 -14.838170
electrostatic -31.133006 -31.052992
hydrogenbond 0.000000 0.000000
restraint 0.083110 0.293162
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.083110 0.293162
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000851
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 103
CPU time used = 3.88 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -5.596872 -7.871825
Internal 13.836043 15.560800
bond 1.065474 1.281568
angle 7.714598 10.162107
torsion 5.055971 4.117125
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -19.561081 -23.589672
vdW 11.258300 7.383623
vdW_repulsive 27.513495 22.573065
vdW_dispersive -16.255195 -15.189442
electrostatic -30.819381 -30.973294
hydrogenbond 0.000000 0.000000
restraint 0.128165 0.157046
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.128165 0.157046
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000822
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 98
CPU time used = 3.79 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -9.129510 -10.529641
Internal 13.983653 13.830402
bond 1.281568 1.079834
angle 10.162107 10.416071
torsion 2.539978 2.334497
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -23.269451 -24.522794
vdW 7.568487 6.321250
vdW_repulsive 23.002856 21.565038
vdW_dispersive -15.434369 -15.243788
electrostatic -30.837938 -30.844043
hydrogenbond 0.000000 0.000000
restraint 0.156288 0.162751
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.156288 0.162751
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000281
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 100
CPU time used = 3.82 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -13.251408 -15.137961
Internal 13.016896 9.984263
bond 1.079834 0.957527
angle 10.416071 7.381626
torsion 1.520991 1.645110
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.349682 -25.187270
vdW 4.547238 5.521368
vdW_repulsive 19.511284 21.017466
vdW_dispersive -14.964046 -15.496099
electrostatic -30.896921 -30.708637
hydrogenbond 0.000000 0.000000
restraint 0.081378 0.065046
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.081378 0.065046
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000042
Last method used = Quasi Newton (BFGS)
Total number of iterations = 78
Total number of function calls = 113
CPU time used = 4.23 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -2.892549 -13.189077
Internal 11.335338 11.518886
bond 0.957527 0.961207
angle 7.381626 7.827185
torsion 2.996185 2.730495
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -14.261588 -24.962693
vdW 16.432179 5.375773
vdW_repulsive 33.311072 20.445834
vdW_dispersive -16.878893 -15.070061
electrostatic -30.693767 -30.338466
hydrogenbond 0.000000 0.000000
restraint 0.033701 0.254730
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.033701 0.254730
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000085
Last method used = Quasi Newton (BFGS)
Total number of iterations = 73
Total number of function calls = 105
CPU time used = 3.92 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -5.094156 -8.237727
Internal 13.285401 15.282412
bond 0.961207 1.218555
angle 7.827185 9.453487
torsion 4.497009 4.610370
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -18.511982 -23.694060
vdW 11.988866 7.000697
vdW_repulsive 28.372980 22.026225
vdW_dispersive -16.384114 -15.025528
electrostatic -30.500848 -30.694757
hydrogenbond 0.000000 0.000000
restraint 0.132425 0.173921
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.132425 0.173921
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000056
Last method used = Quasi Newton (BFGS)
Total number of iterations = 76
Total number of function calls = 110
CPU time used = 4.43 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -4.646960 -9.719373
Internal 14.213104 14.032214
bond 1.218555 1.242609
angle 9.453487 10.255334
torsion 3.541062 2.534271
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -19.008774 -23.966475
vdW 11.890710 7.497465
vdW_repulsive 27.533245 22.453807
vdW_dispersive -15.642535 -14.956342
electrostatic -30.899484 -31.463940
hydrogenbond 0.000000 0.000000
restraint 0.148710 0.214889
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.148710 0.214889
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000045
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 100
CPU time used = 3.76 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -13.501996 -15.584003
Internal 13.075886 9.147543
bond 1.242609 1.078626
angle 10.255334 6.520119
torsion 1.577943 1.548798
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.690816 -24.865891
vdW 5.057191 7.173848
vdW_repulsive 18.993239 22.192799
vdW_dispersive -13.936048 -15.018951
electrostatic -31.748007 -32.039740
hydrogenbond 0.000000 0.000000
restraint 0.112934 0.134346
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.112934 0.134346
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000291
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 105
CPU time used = 3.91 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -11.626360 -13.508495
Internal 10.711450 10.739144
bond 1.078626 1.211642
angle 6.520119 6.177795
torsion 3.112705 3.349707
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -22.337810 -24.344871
vdW 9.808211 7.697007
vdW_repulsive 25.001763 22.463897
vdW_dispersive -15.193552 -14.766890
electrostatic -32.146021 -32.041878
hydrogenbond 0.000000 0.000000
restraint 0.000000 0.097232
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000000 0.097232
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000187
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 101
CPU time used = 4.01 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -12.279401 -15.397267
Internal 12.198378 9.450511
bond 1.211642 1.058531
angle 6.177795 4.384598
torsion 4.808941 4.007383
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -24.489123 -24.875491
vdW 7.799542 7.095884
vdW_repulsive 21.961021 21.490863
vdW_dispersive -14.161479 -14.394979
electrostatic -32.288665 -31.971375
hydrogenbond 0.000000 0.000000
restraint 0.011345 0.027713
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.011345 0.027713
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000052
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 99
CPU time used = 3.71 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -12.190303 -12.625378
Internal 11.072102 11.630742
bond 1.058531 1.199887
angle 4.384598 4.776157
torsion 5.628974 5.654699
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -23.270423 -24.256208
vdW 8.832689 7.790654
vdW_repulsive 23.236789 21.948128
vdW_dispersive -14.404100 -14.157474
electrostatic -32.103112 -32.046861
hydrogenbond 0.000000 0.000000
restraint 0.008018 0.000088
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.008018 0.000088
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000024
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 99
CPU time used = 3.70 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -15.030264 -15.523045
Internal 10.262069 9.379374
bond 1.199887 1.053692
angle 4.776157 4.401718
torsion 4.286026 3.923964
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.292345 -24.936998
vdW 6.589123 7.173847
vdW_repulsive 20.860940 21.800877
vdW_dispersive -14.271817 -14.627031
electrostatic -31.881469 -32.110845
hydrogenbond 0.000000 0.000000
restraint 0.000013 0.034580
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000013 0.034580
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000171
Last method used = Quasi Newton (BFGS)
Total number of iterations = 80
Total number of function calls = 121
CPU time used = 4.68 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 32.158406 -14.041451
Internal 8.390881 10.717931
bond 1.053692 1.053137
angle 4.401718 6.375981
torsion 2.935471 3.288813
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond 23.766281 -24.850613
vdW 55.478730 6.680448
vdW_repulsive 73.970615 21.279640
vdW_dispersive -18.491885 -14.599192
electrostatic -31.712449 -31.531060
hydrogenbond 0.000000 0.000000
restraint 0.001245 0.091230
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.001245 0.091230
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000075
Last method used = Quasi Newton (BFGS)
Total number of iterations = 78
Total number of function calls = 116
CPU time used = 4.45 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 5.874537 -7.625444
Internal 12.086621 15.561693
bond 1.053137 1.325447
angle 6.375981 9.962981
torsion 4.657503 4.273264
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -6.215033 -23.379290
vdW 25.014142 7.675000
vdW_repulsive 42.861697 22.359997
vdW_dispersive -17.847555 -14.684997
electrostatic -31.229176 -31.054290
hydrogenbond 0.000000 0.000000
restraint 0.002949 0.192154
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.002949 0.192154
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000154
Last method used = Quasi Newton (BFGS)
Total number of iterations = 75
Total number of function calls = 106
CPU time used = 3.96 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 0.440294 -2.998973
Internal 17.299455 19.267525
bond 1.325447 1.634348
angle 9.962981 11.988218
torsion 6.011026 5.644958
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -16.862524 -22.268883
vdW 13.944751 8.574371
vdW_repulsive 30.150373 23.489687
vdW_dispersive -16.205623 -14.915316
electrostatic -30.807274 -30.843254
hydrogenbond 0.000000 0.000000
restraint 0.003363 0.002385
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.003363 0.002385
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000114
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 100
CPU time used = 3.75 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -6.435655 -7.871825
Internal 17.832482 15.560912
bond 1.634348 1.281586
angle 11.988218 10.162230
torsion 4.209915 4.117096
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -24.269330 -23.589794
vdW 6.520354 7.383498
vdW_repulsive 20.986565 22.572894
vdW_dispersive -14.466211 -15.189396
electrostatic -30.789684 -30.973292
hydrogenbond 0.000000 0.000000
restraint 0.001193 0.157057
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.001193 0.157057
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000244
Last method used = Quasi Newton (BFGS)
Total number of iterations = 74
Total number of function calls = 108
CPU time used = 4.16 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -8.210369 -11.835019
Internal 14.701926 12.813906
bond 1.281586 1.076286
angle 10.162230 8.402135
torsion 3.258109 3.335484
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -22.913052 -24.651226
vdW 8.027710 5.912944
vdW_repulsive 23.349909 20.778161
vdW_dispersive -15.322199 -14.865217
electrostatic -30.940763 -30.564170
hydrogenbond 0.000000 0.000000
restraint 0.000758 0.002301
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000758 0.002301
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000868
Last method used = Quasi Newton (BFGS)
Total number of iterations = 73
Total number of function calls = 105
CPU time used = 4.19 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -3.264544 -9.744375
Internal 13.929911 14.310992
bond 1.076286 1.064195
angle 8.402135 9.226338
torsion 4.451489 4.020459
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -17.194563 -24.193616
vdW 13.442495 6.241154
vdW_repulsive 29.670153 20.989190
vdW_dispersive -16.227658 -14.748036
electrostatic -30.637058 -30.434770
hydrogenbond 0.000000 0.000000
restraint 0.000109 0.138249
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000109 0.138249
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000377
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 99
CPU time used = 3.72 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 3.643987 -3.503978
Internal 16.159740 19.132359
bond 1.064195 1.495100
angle 9.226338 12.041165
torsion 5.869207 5.596094
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -12.515754 -22.673050
vdW 17.984869 7.960736
vdW_repulsive 34.920528 22.646489
vdW_dispersive -16.935658 -14.685753
electrostatic -30.500624 -30.633786
hydrogenbond 0.000000 0.000000
restraint 0.000001 0.036713
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000001 0.036713
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000580
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 99
CPU time used = 3.73 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -4.160242 -7.063589
Internal 18.385293 15.665819
bond 1.495100 1.494125
angle 12.041165 9.898240
torsion 4.849028 4.273454
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -22.545690 -22.931828
vdW 8.359197 8.735662
vdW_repulsive 23.008653 23.755884
vdW_dispersive -14.649457 -15.020222
electrostatic -30.904886 -31.667490
hydrogenbond 0.000000 0.000000
restraint 0.000154 0.202419
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000154 0.202419
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000101
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 102
CPU time used = 3.81 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -11.291705 -13.508495
Internal 14.651230 10.739139
bond 1.494125 1.211650
angle 9.898240 6.177784
torsion 3.258865 3.349706
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.949608 -24.344867
vdW 5.954538 7.697012
vdW_repulsive 19.760270 22.463904
vdW_dispersive -13.805732 -14.766892
electrostatic -31.904146 -32.041880
hydrogenbond 0.000000 0.000000
restraint 0.006672 0.097234
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.006672 0.097234
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000005
Last method used = Quasi Newton (BFGS)
Total number of iterations = 73
Total number of function calls = 107
CPU time used = 4.16 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.623441 -19.956546
Internal 9.243440 5.838824
bond 1.211650 0.836350
angle 6.177784 3.960374
torsion 1.854006 1.042101
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.866881 -26.037639
vdW 5.394755 6.262062
vdW_repulsive 19.192457 20.806325
vdW_dispersive -13.797702 -14.544263
electrostatic -32.261635 -32.299701
hydrogenbond 0.000000 0.000000
restraint 0.000000 0.242269
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000000 0.242269
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000022
Last method used = Quasi Newton (BFGS)
Total number of iterations = 68
Total number of function calls = 101
CPU time used = 3.77 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.884323 -19.028772
Internal 7.167329 6.862299
bond 0.836350 0.809071
angle 3.960374 4.048500
torsion 2.370605 2.004728
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.234657 -26.024413
vdW 7.261340 6.082066
vdW_repulsive 21.478914 20.080334
vdW_dispersive -14.217573 -13.998267
electrostatic -32.495997 -32.106479
hydrogenbond 0.000000 0.000000
restraint 0.183005 0.133341
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.183005 0.133341
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000601
Last method used = Quasi Newton (BFGS)
Total number of iterations = 68
Total number of function calls = 98
CPU time used = 3.67 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -15.604362 -16.056478
Internal 8.643589 9.073674
bond 0.809071 0.982050
angle 4.048500 4.073951
torsion 3.786018 4.017672
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -24.321707 -25.234492
vdW 7.844170 6.945887
vdW_repulsive 22.064594 20.917880
vdW_dispersive -14.220424 -13.971992
electrostatic -32.165877 -32.180379
hydrogenbond 0.000000 0.000000
restraint 0.073755 0.104340
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.073755 0.104340
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000050
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 100
CPU time used = 3.75 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.768243 -18.432741
Internal 7.858884 7.248531
bond 0.982050 0.868645
angle 4.073951 3.885146
torsion 2.802883 2.494740
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.731410 -25.773362
vdW 6.287212 6.352238
vdW_repulsive 20.661150 20.811073
vdW_dispersive -14.373938 -14.458835
electrostatic -32.018621 -32.125600
hydrogenbond 0.000000 0.000000
restraint 0.104282 0.092090
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.104282 0.092090
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000089
Last method used = Quasi Newton (BFGS)
Total number of iterations = 79
Total number of function calls = 117
CPU time used = 4.31 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 6.226471 -16.063079
Internal 5.977859 9.203539
bond 0.868645 0.936975
angle 3.885146 6.807862
torsion 1.224068 1.458701
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond 0.164291 -25.402654
vdW 32.029458 6.317973
vdW_repulsive 50.150633 20.801336
vdW_dispersive -18.121175 -14.483364
electrostatic -31.865167 -31.720627
hydrogenbond 0.000000 0.000000
restraint 0.084321 0.136036
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.084321 0.136036
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000005
Last method used = Quasi Newton (BFGS)
Total number of iterations = 78
Total number of function calls = 111
CPU time used = 4.14 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 0.373611 -10.324382
Internal 10.410935 13.818314
bond 0.936975 1.123738
angle 6.807862 10.287803
torsion 2.666098 2.406773
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -10.076469 -24.345454
vdW 21.328437 6.898175
vdW_repulsive 38.428436 21.351102
vdW_dispersive -17.099999 -14.452927
electrostatic -31.404907 -31.243629
hydrogenbond 0.000000 0.000000
restraint 0.039145 0.202758
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.039145 0.202758
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000373
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 99
CPU time used = 3.73 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -5.604237 -7.625444
Internal 15.640545 15.561690
bond 1.123738 1.325465
angle 10.287803 9.962999
torsion 4.229004 4.273226
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -21.346161 -23.379289
vdW 9.771954 7.675011
vdW_repulsive 24.895992 22.360007
vdW_dispersive -15.124038 -14.684996
electrostatic -31.118116 -31.054300
hydrogenbond 0.000000 0.000000
restraint 0.101379 0.192156
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.101379 0.192156
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000041
Last method used = Quasi Newton (BFGS)
Total number of iterations = 74
Total number of function calls = 102
CPU time used = 3.84 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -10.523545 -12.004714
Internal 14.562022 12.267957
bond 1.325465 1.065473
angle 9.962999 7.714594
torsion 3.273558 3.487889
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.274360 -24.565834
vdW 5.660710 6.487157
vdW_repulsive 19.800466 21.325329
vdW_dispersive -14.139756 -14.838171
electrostatic -30.935070 -31.052991
hydrogenbond 0.000000 0.000000
restraint 0.188792 0.293163
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.188792 0.293163
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000276
Last method used = Quasi Newton (BFGS)
Total number of iterations = 77
Total number of function calls = 112
CPU time used = 4.16 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -12.173755 -16.496473
Internal 10.993526 9.026580
bond 1.065473 0.841406
angle 7.714594 6.787441
torsion 2.213458 1.397733
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -23.332277 -25.626296
vdW 7.731865 5.244683
vdW_repulsive 22.929122 20.056966
vdW_dispersive -15.197257 -14.812283
electrostatic -31.064143 -30.870979
hydrogenbond 0.000000 0.000000
restraint 0.164997 0.103243
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.164997 0.103243
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000030
Last method used = Quasi Newton (BFGS)
Total number of iterations = 77
Total number of function calls = 115
CPU time used = 4.25 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 2.092720 -12.088514
Internal 9.933708 12.730531
bond 0.841406 0.907467
angle 6.787441 9.751579
torsion 2.304862 2.071485
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -7.943958 -25.019710
vdW 22.872321 5.694704
vdW_repulsive 39.903800 20.094896
vdW_dispersive -17.031478 -14.400192
electrostatic -30.816279 -30.714414
hydrogenbond 0.000000 0.000000
restraint 0.102970 0.200666
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.102970 0.200666
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000132
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 105
CPU time used = 3.91 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -4.163456 -7.787523
Internal 14.621592 15.666561
bond 0.907467 1.289709
angle 9.751579 10.460426
torsion 3.962547 3.916426
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -18.841574 -23.606703
vdW 12.015101 7.611719
vdW_repulsive 27.758667 22.300234
vdW_dispersive -15.743566 -14.688515
electrostatic -30.856675 -31.218422
hydrogenbond 0.000000 0.000000
restraint 0.056525 0.152619
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.056525 0.152619
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000731
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 99
CPU time used = 3.71 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -9.691912 -11.931100
Internal 14.904460 11.966887
bond 1.289709 1.180400
angle 10.460426 7.377076
torsion 3.154325 3.409411
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -24.748233 -24.280181
vdW 6.670287 7.649034
vdW_repulsive 20.735323 22.312573
vdW_dispersive -14.065036 -14.663540
electrostatic -31.418520 -31.929214
hydrogenbond 0.000000 0.000000
restraint 0.151861 0.382194
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.151861 0.382194
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000486
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 106
CPU time used = 3.96 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -16.005888 -19.956546
Internal 10.749872 5.838818
bond 1.180400 0.836342
angle 7.377076 3.960369
torsion 2.192395 1.042107
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.933790 -26.037628
vdW 5.245033 6.262070
vdW_repulsive 18.797962 20.806336
vdW_dispersive -13.552929 -14.544266
electrostatic -32.178823 -32.299698
hydrogenbond 0.000000 0.000000
restraint 0.178030 0.242264
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.178030 0.242264
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000262
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 99
CPU time used = 3.70 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -22.704100 -23.940432
Internal 4.982735 3.020767
bond 0.836342 0.677224
angle 3.960369 2.259868
torsion 0.186024 0.083675
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -27.686835 -26.971042
vdW 4.785426 5.606359
vdW_repulsive 18.583812 19.938248
vdW_dispersive -13.798387 -14.331889
electrostatic -32.472261 -32.577401
hydrogenbond 0.000000 0.000000
restraint 0.000000 0.009843
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000000 0.009843
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000101
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 102
CPU time used = 3.82 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -22.018648 -22.664603
Internal 4.360182 4.232287
bond 0.677224 0.679399
angle 2.259868 2.342564
torsion 1.423090 1.210324
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.382001 -26.948439
vdW 6.335634 5.564770
vdW_repulsive 20.485354 19.552071
vdW_dispersive -14.149720 -13.987301
electrostatic -32.717635 -32.513209
hydrogenbond 0.000000 0.000000
restraint 0.003171 0.051550
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.003171 0.051550
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000021
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 102
CPU time used = 3.80 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -20.367170 -20.666449
Internal 5.929226 5.729655
bond 0.679399 0.779307
angle 2.342564 2.052829
torsion 2.907264 2.897519
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.313043 -26.419315
vdW 6.264053 6.180530
vdW_repulsive 20.308997 20.264955
vdW_dispersive -14.044944 -14.084426
electrostatic -32.577096 -32.599844
hydrogenbond 0.000000 0.000000
restraint 0.016647 0.023210
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.016647 0.023210
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000036
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 101
CPU time used = 3.78 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -20.519876 -21.699689
Internal 4.405693 4.848048
bond 0.779307 0.766334
angle 2.052829 2.645285
torsion 1.573557 1.436428
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -24.948293 -26.553169
vdW 7.488600 5.935579
vdW_repulsive 22.503537 20.384645
vdW_dispersive -15.014937 -14.449066
electrostatic -32.436892 -32.488748
hydrogenbond 0.000000 0.000000
restraint 0.022724 0.005432
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.022724 0.005432
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000516
Last method used = Quasi Newton (BFGS)
Total number of iterations = 79
Total number of function calls = 123
CPU time used = 4.49 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 55.966237 -19.274030
Internal 3.574736 6.706488
bond 0.766334 0.846043
angle 2.645285 5.036975
torsion 0.163117 0.823469
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond 52.387534 -26.048595
vdW 84.476775 6.032768
vdW_repulsive 103.681762 20.441400
vdW_dispersive -19.204987 -14.408632
electrostatic -32.089241 -32.081363
hydrogenbond 0.000000 0.000000
restraint 0.003967 0.068077
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.003967 0.068077
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000876
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 100
CPU time used = 3.75 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -13.925157 -16.063079
Internal 8.049722 9.203427
bond 0.846043 0.936971
angle 5.036975 6.807799
torsion 2.166703 1.458658
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -22.008908 -25.402556
vdW 9.920409 6.318077
vdW_repulsive 25.545604 20.801478
vdW_dispersive -15.625195 -14.483400
electrostatic -31.929317 -31.720634
hydrogenbond 0.000000 0.000000
restraint 0.034029 0.136050
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.034029 0.136050
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000174
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 103
CPU time used = 3.87 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -12.306412 -14.041451
Internal 10.931857 10.717917
bond 0.936971 1.053140
angle 6.807799 6.375952
torsion 3.187088 3.288825
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -23.335178 -24.850596
vdW 8.210414 6.680463
vdW_repulsive 23.024880 21.279662
vdW_dispersive -14.814466 -14.599199
electrostatic -31.545592 -31.531059
hydrogenbond 0.000000 0.000000
restraint 0.096909 0.091228
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.096909 0.091228
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000469
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 100
CPU time used = 3.79 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.223560 -18.923205
Internal 9.556720 6.788533
bond 1.053140 0.871657
angle 6.375952 4.496609
torsion 2.127628 1.420268
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.868559 -25.844664
vdW 4.597701 5.769403
vdW_repulsive 18.669986 20.763078
vdW_dispersive -14.072286 -14.993675
electrostatic -31.466259 -31.614067
hydrogenbond 0.000000 0.000000
restraint 0.088279 0.132926
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.088279 0.132926
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000176
Last method used = Quasi Newton (BFGS)
Total number of iterations = 77
Total number of function calls = 114
CPU time used = 4.22 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -1.220529 -19.740065
Internal 5.548079 6.536870
bond 0.871657 0.742576
angle 4.496609 5.142803
torsion 0.179814 0.651492
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -6.818426 -26.302399
vdW 24.698194 5.033000
vdW_repulsive 41.472532 19.611630
vdW_dispersive -16.774338 -14.578630
electrostatic -31.516621 -31.335400
hydrogenbond 0.000000 0.000000
restraint 0.049818 0.025464
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.049818 0.025464
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000035
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 103
CPU time used = 3.84 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -14.267522 -16.483936
Internal 7.535144 8.949555
bond 0.742576 0.875962
angle 5.142803 6.729709
torsion 1.649765 1.343885
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -21.814230 -25.555904
vdW 9.580091 5.848267
vdW_repulsive 25.247428 20.388895
vdW_dispersive -15.667337 -14.540628
electrostatic -31.394320 -31.404171
hydrogenbond 0.000000 0.000000
restraint 0.011564 0.122413
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.011564 0.122413
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000002
Last method used = Quasi Newton (BFGS)
Total number of iterations = 77
Total number of function calls = 109
CPU time used = 4.07 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -9.539763 -13.455189
Internal 10.784531 10.955008
bond 0.875962 1.155937
angle 6.729709 6.434791
torsion 3.178861 3.364279
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -20.385453 -24.476047
vdW 11.120737 7.283054
vdW_repulsive 26.357700 21.945334
vdW_dispersive -15.236963 -14.662280
electrostatic -31.506190 -31.759101
hydrogenbond 0.000000 0.000000
restraint 0.061159 0.065850
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.061159 0.065850
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000006
Last method used = Quasi Newton (BFGS)
Total number of iterations = 73
Total number of function calls = 107
CPU time used = 4.00 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -16.681994 -19.435285
Internal 9.924046 5.915411
bond 1.155937 0.957797
angle 6.434791 3.762465
torsion 2.333318 1.195148
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.671880 -25.614152
vdW 5.294204 6.906087
vdW_repulsive 19.046351 21.645928
vdW_dispersive -13.752147 -14.739841
electrostatic -31.966084 -32.520238
hydrogenbond 0.000000 0.000000
restraint 0.065840 0.263456
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.065840 0.263456
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000046
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 101
CPU time used = 3.79 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -22.859548 -23.940432
Internal 4.827562 3.020777
bond 0.957797 0.677226
angle 3.762465 2.259870
torsion 0.107300 0.083682
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -27.737245 -26.971053
vdW 4.956547 5.606341
vdW_repulsive 18.795591 19.938223
vdW_dispersive -13.839043 -14.331882
electrostatic -32.693793 -32.577394
hydrogenbond 0.000000 0.000000
restraint 0.050135 0.009843
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.050135 0.009843
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000067
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 99
CPU time used = 3.73 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -21.709498 -22.344857
Internal 4.467100 4.249731
bond 0.677226 0.755465
angle 2.259870 2.200719
torsion 1.530004 1.293548
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.176598 -26.657684
vdW 6.539718 6.218514
vdW_repulsive 20.739739 20.426316
vdW_dispersive -14.200020 -14.207802
electrostatic -32.716316 -32.876198
hydrogenbond 0.000000 0.000000
restraint 0.000000 0.063096
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000000 0.063096
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000126
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 97
CPU time used = 3.64 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -21.168055 -22.156089
Internal 5.703491 4.777282
bond 0.755465 0.670552
angle 2.200719 1.559792
torsion 2.747308 2.546938
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.911102 -26.990525
vdW 6.117121 5.829317
vdW_repulsive 19.975907 19.808419
vdW_dispersive -13.858786 -13.979102
electrostatic -33.028223 -32.819842
hydrogenbond 0.000000 0.000000
restraint 0.039556 0.057154
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.039556 0.057154
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000184
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 97
CPU time used = 3.66 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -19.563477 -19.762920
Internal 6.388271 6.571335
bond 0.670552 0.791650
angle 1.559792 1.718098
torsion 4.157927 4.061587
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.982959 -26.378831
vdW 6.860900 6.476982
vdW_repulsive 20.961877 20.466840
vdW_dispersive -14.100976 -13.989859
electrostatic -32.843859 -32.855812
hydrogenbond 0.000000 0.000000
restraint 0.031210 0.044576
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.031210 0.044576
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000619
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 95
CPU time used = 3.60 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -19.887802 -21.102958
Internal 5.199411 5.337614
bond 0.791650 0.816993
angle 1.718098 2.140162
torsion 2.689663 2.380458
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.131187 -26.456973
vdW 7.538297 6.310452
vdW_repulsive 22.306472 20.607422
vdW_dispersive -14.768175 -14.296971
electrostatic -32.669484 -32.767424
hydrogenbond 0.000000 0.000000
restraint 0.043974 0.016401
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.043974 0.016401
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000636
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 102
CPU time used = 3.82 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -20.300527 -21.699689
Internal 4.222904 4.847967
bond 0.816993 0.766327
angle 2.140162 2.645214
torsion 1.265749 1.436426
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -24.531631 -26.553084
vdW 8.079624 5.935670
vdW_repulsive 23.286132 20.384779
vdW_dispersive -15.206508 -14.449109
electrostatic -32.611255 -32.488754
hydrogenbond 0.000000 0.000000
restraint 0.008199 0.005428
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.008199 0.005428
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000326
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 100
CPU time used = 3.73 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -16.872631 -18.432741
Internal 6.276767 7.248483
bond 0.766327 0.868639
angle 2.645214 3.885096
torsion 2.865227 2.494748
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -23.150864 -25.773311
vdW 9.139903 6.352289
vdW_repulsive 24.550275 20.811146
vdW_dispersive -15.410371 -14.458857
electrostatic -32.290767 -32.125600
hydrogenbond 0.000000 0.000000
restraint 0.001466 0.092087
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.001466 0.092087
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000089
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 97
CPU time used = 3.63 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -14.953498 -15.523045
Internal 8.907328 9.379373
bond 0.868639 1.053693
angle 3.885096 4.401716
torsion 4.153593 3.923964
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -23.868595 -24.936997
vdW 8.125914 7.173848
vdW_repulsive 22.938533 21.800880
vdW_dispersive -14.812620 -14.627032
electrostatic -31.994509 -32.110845
hydrogenbond 0.000000 0.000000
restraint 0.007768 0.034580
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.007768 0.034580
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000019
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 102
CPU time used = 3.81 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.871373 -18.257877
Internal 7.927100 7.371609
bond 1.053693 0.908760
angle 4.401716 4.206443
torsion 2.471691 2.256405
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.831808 -25.703823
vdW 6.206100 6.353096
vdW_repulsive 20.819100 21.051248
vdW_dispersive -14.613000 -14.698152
electrostatic -32.037908 -32.056919
hydrogenbond 0.000000 0.000000
restraint 0.033335 0.074337
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.033335 0.074337
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000305
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 101
CPU time used = 3.77 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -19.370914 -20.617512
Internal 6.273563 5.663187
bond 0.908760 0.796635
angle 4.206443 3.413072
torsion 1.158360 1.453480
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.679198 -26.283941
vdW 6.364236 5.610029
vdW_repulsive 21.321251 20.294275
vdW_dispersive -14.957015 -14.684246
electrostatic -32.043434 -31.893970
hydrogenbond 0.000000 0.000000
restraint 0.034721 0.003242
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.034721 0.003242
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000496
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 98
CPU time used = 3.67 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.249858 -18.590686
Internal 6.920100 7.110145
bond 0.796635 0.850722
angle 3.413072 3.774622
torsion 2.710393 2.484801
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -24.170776 -25.776634
vdW 7.764649 6.035928
vdW_repulsive 22.920551 20.641588
vdW_dispersive -15.155902 -14.605660
electrostatic -31.935424 -31.812563
hydrogenbond 0.000000 0.000000
restraint 0.000818 0.075803
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000818 0.075803
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000065
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 102
CPU time used = 3.81 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -14.489370 -15.167713
Internal 8.887392 9.499483
bond 0.850722 1.108178
angle 3.774622 4.214668
torsion 4.262049 4.176638
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -23.378549 -24.686387
vdW 8.547113 7.429675
vdW_repulsive 23.461069 21.962315
vdW_dispersive -14.913956 -14.532640
electrostatic -31.925662 -32.116062
hydrogenbond 0.000000 0.000000
restraint 0.001787 0.019190
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.001787 0.019190
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000186
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 100
CPU time used = 3.75 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.361223 -18.131811
Internal 8.333522 7.025559
bond 1.108178 0.998923
angle 4.214668 3.697665
torsion 3.010676 2.328971
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.713780 -25.313369
vdW 6.602346 7.354921
vdW_repulsive 20.625260 21.731908
vdW_dispersive -14.022914 -14.376987
electrostatic -32.316126 -32.668290
hydrogenbond 0.000000 0.000000
restraint 0.019036 0.155999
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.019036 0.155999
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000195
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 100
CPU time used = 3.75 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -21.504202 -22.344857
Internal 5.899972 4.249729
bond 0.998923 0.755461
angle 3.697665 2.200712
torsion 1.203383 1.293555
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -27.471745 -26.657680
vdW 5.322596 6.218515
vdW_repulsive 19.025003 20.426316
vdW_dispersive -13.702408 -14.207802
electrostatic -32.794340 -32.876195
hydrogenbond 0.000000 0.000000
restraint 0.067571 0.063095
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.067571 0.063095
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000014
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 99
CPU time used = 3.71 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -20.088174 -20.596250
Internal 5.855445 5.709362
bond 0.755461 0.803827
angle 2.200712 2.033772
torsion 2.899271 2.871763
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.943619 -26.335627
vdW 6.985424 6.377162
vdW_repulsive 21.300380 20.596237
vdW_dispersive -14.314955 -14.219075
electrostatic -32.929044 -32.712789
hydrogenbond 0.000000 0.000000
restraint 0.000000 0.030016
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000000 0.030016
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000330
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 98
CPU time used = 3.67 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -19.203049 -19.975723
Internal 7.059564 6.504328
bond 0.803827 0.756826
angle 2.033772 1.828746
torsion 4.221965 3.918756
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.265325 -26.517816
vdW 6.576189 6.112852
vdW_repulsive 20.450900 20.019612
vdW_dispersive -13.874711 -13.906760
electrostatic -32.841514 -32.630667
hydrogenbond 0.000000 0.000000
restraint 0.002712 0.037765
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.002712 0.037765
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000023
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 101
CPU time used = 3.79 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -16.962427 -17.241389
Internal 8.205546 8.565992
bond 0.756826 0.899327
angle 1.828746 2.019914
torsion 5.619975 5.646751
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.168001 -25.808212
vdW 7.516986 6.878118
vdW_repulsive 21.455882 20.625303
vdW_dispersive -13.938896 -13.747185
electrostatic -32.684987 -32.686330
hydrogenbond 0.000000 0.000000
restraint 0.000027 0.000831
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000027 0.000831
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000164
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 100
CPU time used = 3.74 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -19.348977 -19.762920
Internal 7.310164 6.571348
bond 0.899327 0.791658
angle 2.019914 1.718113
torsion 4.390923 4.061577
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.659557 -26.378851
vdW 6.000863 6.476950
vdW_repulsive 19.725155 20.466794
vdW_dispersive -13.724292 -13.989843
electrostatic -32.660420 -32.855801
hydrogenbond 0.000000 0.000000
restraint 0.000416 0.044583
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000416 0.044583
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000062
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 99
CPU time used = 3.68 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -19.599041 -20.666449
Internal 5.393222 5.729654
bond 0.791658 0.779307
angle 1.718113 2.052828
torsion 2.883451 2.897519
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -24.992867 -26.419314
vdW 7.722450 6.180529
vdW_repulsive 22.383090 20.264955
vdW_dispersive -14.660640 -14.084426
electrostatic -32.715317 -32.599843
hydrogenbond 0.000000 0.000000
restraint 0.000603 0.023210
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000603 0.023210
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000205
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 104
CPU time used = 3.86 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -10.106696 -16.056478
Internal 7.042174 9.073652
bond 0.779307 0.982032
angle 2.052828 4.073930
torsion 4.210039 4.017690
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -17.149356 -25.234481
vdW 15.262442 6.945880
vdW_repulsive 30.953145 20.917879
vdW_dispersive -15.690703 -13.971999
electrostatic -32.411798 -32.180361
hydrogenbond 0.000000 0.000000
restraint 0.000486 0.104351
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000486 0.104351
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000064
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 98
CPU time used = 3.68 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -11.757947 -12.625378
Internal 10.811494 11.630744
bond 0.982032 1.199887
angle 4.073930 4.776158
torsion 5.755532 5.654699
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -22.569499 -24.256210
vdW 9.489377 7.790652
vdW_repulsive 24.093444 21.948126
vdW_dispersive -14.604066 -14.157474
electrostatic -32.058877 -32.046862
hydrogenbond 0.000000 0.000000
restraint 0.000058 0.000088
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000058 0.000088
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000110
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 99
CPU time used = 3.72 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -15.246435 -15.952772
Internal 10.375596 9.172798
bond 1.199887 0.990502
angle 4.776158 4.031841
torsion 4.399551 4.150455
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.622106 -25.222858
vdW 6.282075 6.851081
vdW_repulsive 20.271464 21.246171
vdW_dispersive -13.989389 -14.395090
electrostatic -31.904181 -32.073939
hydrogenbond 0.000000 0.000000
restraint 0.000075 0.097288
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000075 0.097288
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000041
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 101
CPU time used = 3.78 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -18.452490 -19.696489
Internal 8.045388 6.440632
bond 0.990502 0.806196
angle 4.031841 2.697176
torsion 3.023045 2.937260
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.498518 -26.139768
vdW 5.541063 5.797908
vdW_repulsive 19.773987 20.316248
vdW_dispersive -14.232924 -14.518340
electrostatic -32.039582 -31.937676
hydrogenbond 0.000000 0.000000
restraint 0.000640 0.002647
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000640 0.002647
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000057
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 106
CPU time used = 3.94 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -13.708692 -16.998389
Internal 7.621613 8.617603
bond 0.806196 0.845284
angle 2.697176 3.989003
torsion 4.118240 3.783316
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -21.330719 -25.706674
vdW 10.613683 6.025090
vdW_repulsive 25.883840 20.190723
vdW_dispersive -15.270157 -14.165633
electrostatic -31.944402 -31.731765
hydrogenbond 0.000000 0.000000
restraint 0.000415 0.090683
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000415 0.090683
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000078
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 101
CPU time used = 3.77 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -11.546357 -12.789750
Internal 10.455823 11.610760
bond 0.845284 1.150591
angle 3.989003 4.898076
torsion 5.621536 5.562093
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -22.002185 -24.411384
vdW 9.847106 7.520411
vdW_repulsive 24.609455 21.646252
vdW_dispersive -14.762349 -14.125840
electrostatic -31.849291 -31.931795
hydrogenbond 0.000000 0.000000
restraint 0.000006 0.010873
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000006 0.010873
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000018
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 99
CPU time used = 3.70 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -14.197317 -15.488842
Internal 10.734938 9.186613
bond 1.150591 1.112875
angle 4.898076 3.846680
torsion 4.686271 4.227059
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -24.933648 -24.802317
vdW 7.097050 7.679623
vdW_repulsive 21.023324 21.948759
vdW_dispersive -13.926274 -14.269135
electrostatic -32.030698 -32.481941
hydrogenbond 0.000000 0.000000
restraint 0.001392 0.126862
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.001392 0.126862
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000127
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 99
CPU time used = 3.71 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -19.188501 -20.596250
Internal 7.951885 5.709360
bond 1.112875 0.803828
angle 3.846680 2.033770
torsion 2.992331 2.871762
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -27.144550 -26.335626
vdW 5.480967 6.377166
vdW_repulsive 19.019798 20.596242
vdW_dispersive -13.538831 -14.219076
electrostatic -32.625518 -32.712792
hydrogenbond 0.000000 0.000000
restraint 0.004164 0.030016
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.004164 0.030016
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000089
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 102
CPU time used = 3.81 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -19.004227 -21.582924
Internal 4.154957 4.849537
bond 0.803828 0.794967
angle 2.033770 2.678214
torsion 1.317359 1.376356
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -23.159184 -26.442497
vdW 9.362474 6.157594
vdW_repulsive 24.843194 20.711840
vdW_dispersive -15.480720 -14.554246
electrostatic -32.521658 -32.600091
hydrogenbond 0.000000 0.000000
restraint 0.000000 0.010036
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000000 0.010036
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000014
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 101
CPU time used = 3.78 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -20.491446 -21.213887
Internal 6.045043 5.322958
bond 0.794967 0.792022
angle 2.678214 2.262860
torsion 2.571862 2.268076
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.538359 -26.547754
vdW 6.210745 6.025753
vdW_repulsive 20.273776 20.220959
vdW_dispersive -14.063031 -14.195206
electrostatic -32.749104 -32.573507
hydrogenbond 0.000000 0.000000
restraint 0.001870 0.010909
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.001870 0.010909
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000003
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 103
CPU time used = 3.86 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -19.240698 -19.975723
Internal 7.005051 6.504340
bond 0.792022 0.756826
angle 2.262860 1.828749
torsion 3.950169 3.918765
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.251203 -26.517826
vdW 6.514436 6.112839
vdW_repulsive 20.297719 20.019600
vdW_dispersive -13.783283 -13.906761
electrostatic -32.765640 -32.630665
hydrogenbond 0.000000 0.000000
restraint 0.005454 0.037763
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.005454 0.037763
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000785
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 99
CPU time used = 3.72 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -21.844333 -22.156089
Internal 5.315071 4.777274
bond 0.756826 0.670557
angle 1.828749 1.559786
torsion 2.729497 2.546932
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -27.197140 -26.990520
vdW 5.440840 5.829288
vdW_repulsive 19.219496 19.808404
vdW_dispersive -13.778656 -13.979116
electrostatic -32.637981 -32.819808
hydrogenbond 0.000000 0.000000
restraint 0.037736 0.057157
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.037736 0.057157
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000021
Last method used = Quasi Newton (BFGS)
Total number of iterations = 73
Total number of function calls = 102
CPU time used = 3.82 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -20.416790 -22.664603
Internal 3.475942 4.232282
bond 0.670557 0.679397
angle 1.559786 2.342550
torsion 1.245600 1.210335
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -23.918680 -26.948433
vdW 8.720532 5.564781
vdW_repulsive 23.570489 19.552086
vdW_dispersive -14.849957 -13.987305
electrostatic -32.639212 -32.513214
hydrogenbond 0.000000 0.000000
restraint 0.025947 0.051549
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.025947 0.051549
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000265
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 100
CPU time used = 3.75 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.224283 -19.028772
Internal 5.454887 6.862305
bond 0.679397 0.809068
angle 2.342550 4.048515
torsion 2.432940 2.004722
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -22.714070 -26.024418
vdW 9.672950 6.082059
vdW_repulsive 24.728636 20.080323
vdW_dispersive -15.055687 -13.998265
electrostatic -32.387020 -32.106477
hydrogenbond 0.000000 0.000000
restraint 0.034901 0.133342
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.034901 0.133342
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000318
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 98
CPU time used = 3.69 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -14.722418 -15.397267
Internal 8.669172 9.450541
bond 0.809068 1.058516
angle 4.048515 4.384665
torsion 3.811589 4.007360
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -23.451179 -24.875527
vdW 8.433469 7.095827
vdW_repulsive 23.310392 21.490782
vdW_dispersive -14.876924 -14.394955
electrostatic -31.884648 -31.971355
hydrogenbond 0.000000 0.000000
restraint 0.059589 0.027720
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.059589 0.027720
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000002
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 103
CPU time used = 3.88 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -16.964241 -17.780472
Internal 8.424612 7.520116
bond 1.058516 0.972305
angle 4.384665 3.845360
torsion 2.981431 2.702452
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.408545 -25.382246
vdW 6.384364 6.700633
vdW_repulsive 20.916465 21.509298
vdW_dispersive -14.532100 -14.808665
electrostatic -31.792909 -32.082879
hydrogenbond 0.000000 0.000000
restraint 0.019692 0.081658
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.019692 0.081658
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000012
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 101
CPU time used = 4.09 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -19.549920 -20.676531
Internal 6.288382 5.589614
bond 0.972305 0.796690
angle 3.845360 3.352353
torsion 1.470717 1.440572
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.840214 -26.266634
vdW 6.191104 5.621937
vdW_repulsive 21.026224 20.343480
vdW_dispersive -14.835120 -14.721543
electrostatic -32.031318 -31.888571
hydrogenbond 0.000000 0.000000
restraint 0.001912 0.000489
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.001912 0.000489
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000031
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 103
CPU time used = 3.85 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.504216 -19.073098
Internal 6.664848 7.010430
bond 0.796690 0.786809
angle 3.352353 4.296075
torsion 2.515805 1.927546
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -24.169072 -26.139385
vdW 7.730097 5.475187
vdW_repulsive 22.698543 19.881573
vdW_dispersive -14.968446 -14.406386
electrostatic -31.899170 -31.614572
hydrogenbond 0.000000 0.000000
restraint 0.000008 0.055857
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000008 0.055857
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000162
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 100
CPU time used = 3.75 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -15.064717 -15.872899
Internal 8.848774 9.299664
bond 0.786809 0.972850
angle 4.296075 4.600637
torsion 3.765890 3.726177
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -23.936162 -25.217694
vdW 7.726247 6.577772
vdW_repulsive 22.443577 21.048403
vdW_dispersive -14.717330 -14.470632
electrostatic -31.662409 -31.795465
hydrogenbond 0.000000 0.000000
restraint 0.022671 0.045130
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.022671 0.045130
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000035
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 97
CPU time used = 3.64 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -16.925300 -17.813510
Internal 8.523505 7.513737
bond 0.972850 0.975794
angle 4.600637 3.863666
torsion 2.950017 2.674277
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.481214 -25.420300
vdW 6.394966 6.911148
vdW_repulsive 20.857997 21.588207
vdW_dispersive -14.463031 -14.677059
electrostatic -31.876180 -32.331448
hydrogenbond 0.000000 0.000000
restraint 0.032409 0.093053
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.032409 0.093053
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000067
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 100
CPU time used = 3.76 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -20.904119 -21.582924
Internal 6.122733 4.849555
bond 0.975794 0.794967
angle 3.863666 2.678229
torsion 1.283273 1.376359
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -27.029818 -26.442514
vdW 5.473757 6.157574
vdW_repulsive 19.600630 20.711811
vdW_dispersive -14.126873 -14.554237
electrostatic -32.503575 -32.600088
hydrogenbond 0.000000 0.000000
restraint 0.002967 0.010035
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.002967 0.010035
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000087
Last method used = Quasi Newton (BFGS)
Total number of iterations = 77
Total number of function calls = 113
CPU time used = 4.18 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 61.855253 -18.946906
Internal 3.637094 6.650145
bond 0.794967 0.953167
angle 2.678229 4.984984
torsion 0.163898 0.711993
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond 58.218159 -25.686334
vdW 90.410800 6.808347
vdW_repulsive 109.937774 21.542779
vdW_dispersive -19.526974 -14.734432
electrostatic -32.192641 -32.494682
hydrogenbond 0.000000 0.000000
restraint 0.000000 0.089283
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.000000 0.089283
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000621
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 97
CPU time used = 3.65 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -18.534425 -21.582924
Internal 7.987492 4.849548
bond 0.953167 0.794973
angle 4.984984 2.678217
torsion 2.049340 1.376358
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.566559 -26.442510
vdW 6.178896 6.157575
vdW_repulsive 20.106775 20.711812
vdW_dispersive -13.927879 -14.554237
electrostatic -32.745455 -32.600085
hydrogenbond 0.000000 0.000000
restraint 0.044642 0.010038
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.044642 0.010038
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000253
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 101
CPU time used = 3.78 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -19.895164 -20.596250
Internal 6.409715 5.709371
bond 0.794973 0.803832
angle 2.678217 2.033773
torsion 2.936525 2.871766
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.313048 -26.335637
vdW 6.462067 6.377151
vdW_repulsive 20.482853 20.596223
vdW_dispersive -14.020785 -14.219072
electrostatic -32.775115 -32.712788
hydrogenbond 0.000000 0.000000
restraint 0.008168 0.030016
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.008168 0.030016
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000041
Last method used = Quasi Newton (BFGS)
Total number of iterations = 71
Total number of function calls = 102
CPU time used = 3.82 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -21.747431 -22.344857
Internal 4.486051 4.249732
bond 0.803832 0.755463
angle 2.033773 2.200707
torsion 1.648446 1.293562
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.260787 -26.657682
vdW 6.420037 6.218514
vdW_repulsive 20.645597 20.426316
vdW_dispersive -14.225560 -14.207802
electrostatic -32.680824 -32.876196
hydrogenbond 0.000000 0.000000
restraint 0.027304 0.063094
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.027304 0.063094
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000175
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 99
CPU time used = 3.71 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -23.240896 -23.940432
Internal 3.075199 3.020787
bond 0.755463 0.677227
angle 2.200707 2.259874
torsion 0.119029 0.083685
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.339635 -26.971061
vdW 6.388018 5.606331
vdW_repulsive 20.995245 19.938209
vdW_dispersive -14.607226 -14.331878
electrostatic -32.727654 -32.577392
hydrogenbond 0.000000 0.000000
restraint 0.023540 0.009842
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.023540 0.009842
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000007
Last method used = Quasi Newton (BFGS)
Total number of iterations = 75
Total number of function calls = 106
CPU time used = 3.95 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -15.920234 -19.956546
Internal 4.378213 5.838825
bond 0.677227 0.836350
angle 2.259874 3.960374
torsion 1.441111 1.042101
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -20.305118 -26.037639
vdW 12.043246 6.262062
vdW_repulsive 28.147284 20.806325
vdW_dispersive -16.104038 -14.544262
electrostatic -32.348365 -32.299701
hydrogenbond 0.000000 0.000000
restraint 0.006672 0.242269
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.006672 0.242269
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000456
Last method used = Quasi Newton (BFGS)
Total number of iterations = 80
Total number of function calls = 119
CPU time used = 4.42 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy 19.200611 -13.508494
Internal 7.643920 10.739157
bond 0.836350 1.211662
angle 3.960374 6.177815
torsion 2.847196 3.349680
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond 11.497426 -24.344888
vdW 43.425500 7.696995
vdW_repulsive 61.384167 22.463874
vdW_dispersive -17.958667 -14.766879
electrostatic -31.928073 -32.041883
hydrogenbond 0.000000 0.000000
restraint 0.059264 0.097236
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.059264 0.097236
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000025
Last method used = Quasi Newton (BFGS)
Total number of iterations = 73
Total number of function calls = 108
CPU time used = 4.03 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -13.391662 -15.584003
Internal 9.491063 9.147544
bond 1.211662 1.078627
angle 6.177815 6.520119
torsion 2.101586 1.548797
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -22.968616 -24.865892
vdW 8.935938 7.173847
vdW_repulsive 24.225418 22.192798
vdW_dispersive -15.289479 -15.018950
electrostatic -31.904554 -32.039739
hydrogenbond 0.000000 0.000000
restraint 0.085891 0.134345
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.085891 0.134345
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000331
Last method used = Quasi Newton (BFGS)
Total number of iterations = 70
Total number of function calls = 99
CPU time used = 3.73 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.935696 -18.946986
Internal 8.004421 6.924492
bond 1.078627 0.846378
angle 6.520119 5.406521
torsion 0.405675 0.671592
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -26.023982 -25.931208
vdW 5.952239 5.740248
vdW_repulsive 20.720465 20.542754
vdW_dispersive -14.768225 -14.802506
electrostatic -31.976222 -31.671456
hydrogenbond 0.000000 0.000000
restraint 0.083865 0.059731
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.083865 0.059731
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000248
Last method used = Quasi Newton (BFGS)
Total number of iterations = 72
Total number of function calls = 103
CPU time used = 3.88 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.482114 -19.729616
Internal 8.125466 6.254040
bond 0.846378 0.801106
angle 5.406521 4.391887
torsion 1.872567 1.061047
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.640771 -26.027013
vdW 6.062636 5.490372
vdW_repulsive 20.868952 20.410021
vdW_dispersive -14.806316 -14.919649
electrostatic -31.703407 -31.517385
hydrogenbond 0.000000 0.000000
restraint 0.033190 0.043357
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.033190 0.043357
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000191
Last method used = Quasi Newton (BFGS)
Total number of iterations = 77
Total number of function calls = 116
CPU time used = 4.32 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -3.827208 -14.688801
Internal 8.057058 10.135283
bond 0.801106 1.018888
angle 4.391887 6.109720
torsion 2.864065 3.006675
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -11.905305 -24.998408
vdW 19.567641 6.618376
vdW_repulsive 36.200956 21.296697
vdW_dispersive -16.633315 -14.678321
electrostatic -31.472946 -31.616784
hydrogenbond 0.000000 0.000000
restraint 0.021039 0.174324
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.021039 0.174324
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000021
Last method used = Quasi Newton (BFGS)
Total number of iterations = 73
Total number of function calls = 103
CPU time used = 3.98 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -12.876415 -15.314102
Internal 9.485694 9.249667
bond 1.018888 1.128552
angle 6.109720 6.387632
torsion 2.357086 1.733483
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -22.471188 -24.721741
vdW 9.309579 7.513346
vdW_repulsive 24.684311 22.454149
vdW_dispersive -15.374732 -14.940803
electrostatic -31.780767 -32.235087
hydrogenbond 0.000000 0.000000
restraint 0.109079 0.157971
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.109079 0.157971
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Minimize: Successful completion
Maximum derivative = 0.000449
Last method used = Quasi Newton (BFGS)
Total number of iterations = 69
Total number of function calls = 98
CPU time used = 3.73 seconds
MINIMIZATION ENERGY SUMMARY
___________________________
Initial Final
------- -----
Total Potential energy -17.773494 -18.946906
Internal 7.858993 6.650168
bond 1.128552 0.953180
angle 6.387632 4.985015
torsion 0.342809 0.711973
out_of_plane 0.000000 0.000000
cross 0.000000 0.000000
bond_bond 0.000000 0.000000
bond_angle 0.000000 0.000000
end_bond_torsion 0.000000 0.000000
middle_bond_torsion 0.000000 0.000000
angle_torsion 0.000000 0.000000
angle_angle_torsion 0.000000 0.000000
bond_bond_1_3 0.000000 0.000000
angle_angle 0.000000 0.000000
torsion_torsion 0.000000 0.000000
oop_oop 0.000000 0.000000
nonbond -25.745961 -25.686359
vdW 6.639188 6.808331
vdW_repulsive 21.101173 21.542751
vdW_dispersive -14.461986 -14.734421
electrostatic -32.385148 -32.494690
hydrogenbond 0.000000 0.000000
restraint 0.113474 0.089285
tethering_restraint 0.000000 0.000000
distance_restraint 0.000000 0.000000
angle_restraint 0.000000 0.000000
torsion_restraint 0.113474 0.089285
oop_restraint 0.000000 0.000000
chiral_restraint 0.000000 0.000000
btcl_restraint 0.000000 0.000000
Total time used by DISCOVER: 12 mins 1.69 secs (721.69 secs)
Completion date: Wed Jun 14 11:44:18 1995
Exiting Discover: status OK.
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