Loading and checking parameter files for compatibility... Preparing trajectories for simulation... 50 frames were processed by cpptraj for use in calculation. 1 frames were processed by cpptraj for nmode calculations. Running calculations on normal system... Beginning GB calculations with amber14_gpu/amber14/bin/mmpbsa_py_energy calculating complex contribution... calculating receptor contribution... calculating ligand contribution... Beginning PB calculations with /amber14_gpu/amber14/bin/mmpbsa_py_energy calculating complex contribution... File "/amber14_gpu/amber14/bin/MMPBSA.py", line 96, in app.run_mmpbsa() File "/amber14_gpu/amber14/bin/MMPBSA_mods/main.py", line 218, in run_mmpbsa self.calc_list.run(rank, self.stdout) File "/amber14_gpu/amber14/bin/MMPBSA_mods/calculation.py", line 79, in run calc.run(rank, stdout=stdout, stderr=stderr) File "/amber14_gpu/amber14/bin/MMPBSA_mods/calculation.py", line 416, in run self.prmtop) + '\n\t'.join(error_list) + '\n') CalcError: /amber14_gpu/amber14/bin/mmpbsa_py_energy failed with prmtop complexK4M3.prmtop! PB Bomb in pb_aaradi(): No radius assigned for atom 1006 D1 DZ GB calculation output file -------------------------- Reading parm file (complexK4M3.prmtop) title: mm_options: e_debug=2 mm_options: gb=5 mm_options: rgbmax=25.000000 mm_options: gbsa=1 mm_options: surften=0.007200 mm_options: cut=999.000000 mm_options: epsext=78.300000 mm_options: kappa=0.127315 Using carbon SA parms for atom type ZN Using carbon SA parms for atom type DZ Using carbon SA parms for atom type DZ Using carbon SA parms for atom type DZ Using carbon SA parms for atom type DZ Using carbon SA parms for atom type ZN Using carbon SA parms for atom type DZ Using carbon SA parms for atom type DZ Using carbon SA parms for atom type DZ Using carbon SA parms for atom type DZ bad number of bonds to N3: 1072 4; using default nitrogen parameters Processing ASCII trajectory (_MMPBSA_complex.mdcrd.0) Processing frame 1 iter Total bad vdW elect nonpolar genBorn frms eff.c(2713) enb14 --> 257.346 eff.c(2714) eel14 --> 3201.042 eff.c(2772) enb --> -355.436 eff.c(2773) eel --> -6547.981 eff.c(2774) e_gb --> -1444.697 eff.c(2775) esurf --> 43.913 eff.c(2776) evdwnp --> 0.000 ff: 0 -3165.47 1680.34 -98.09 -3346.94 43.91 -1444.70 1.95e+01 BOND = 256.3936 ANGLE = 627.0492 DIHED = 796.8972 VDWAALS = -355.4361 EEL = -6547.9815 EGB = -1444.6974 1-4 VDW = 257.3459 1-4 EEL = 3201.0425 RESTRAINT = 0.0000 ESURF = 43.9133 Processing frame 2 eff.c(2713) enb14 --> 265.803 eff.c(2714) eel14 --> 3154.884 eff.c(2772) enb --> -349.438 eff.c(2773) eel --> -6547.916 eff.c(2774) e_gb --> -1429.108 eff.c(2775) esurf --> 44.338 eff.c(2776) evdwnp --> 0.000 BOND = 249.9394 ANGLE = 643.7584 DIHED = 811.2560 VDWAALS = -349.4383 EEL = -6547.9163 EGB = -1429.1077 1-4 VDW = 265.8026 1-4 EEL = 3154.8836 RESTRAINT = 0.0000 ESURF = 44.3382 Processing frame 3 eff.c(2713) enb14 --> 261.356 eff.c(2714) eel14 --> 3138.942 eff.c(2772) enb --> -351.180 eff.c(2773) eel --> -6613.233 eff.c(2774) e_gb --> -1363.578 eff.c(2775) esurf --> 44.205 eff.c(2776) evdwnp --> 0.000 BOND = 227.0005 ANGLE = 601.2306 DIHED = 814.8714 VDWAALS = -351.1798 EEL = -6613.2332 EGB = -1363.5780 1-4 VDW = 261.3562 1-4 EEL = 3138.9425 RESTRAINT = 0.0000 ESURF = 44.2048 Processing frame 4 eff.c(2713) enb14 --> 273.897 eff.c(2714) eel14 --> 3171.586 eff.c(2772) enb --> -348.493 eff.c(2773) eel --> -6671.697 eff.c(2774) e_gb --> -1322.860 eff.c(2775) esurf --> 43.695 eff.c(2776) evdwnp --> 0.000 BOND = 232.6942 ANGLE = 612.7060 DIHED = 800.9694 VDWAALS = -348.4932 EEL = -6671.6969 EGB = -1322.8597 1-4 VDW = 273.8975 1-4 EEL = 3171.5860 RESTRAINT = 0.0000 ESURF = 43.6948 Processing frame 5 eff.c(2713) enb14 --> 260.030 eff.c(2714) eel14 --> 3101.432 eff.c(2772) enb --> -338.892 eff.c(2773) eel --> -6653.471 eff.c(2774) e_gb --> -1286.672 eff.c(2775) esurf --> 43.424 eff.c(2776) evdwnp --> 0.000 BOND = 252.1040 ANGLE = 629.5216 DIHED = 820.4770 VDWAALS = -338.8922 EEL = -6653.4714 EGB = -1286.6719 1-4 VDW = 260.0300 1-4 EEL = 3101.4322 RESTRAINT = 0.0000 ESURF = 43.4237 Processing frame 6 eff.c(2713) enb14 --> 262.147 eff.c(2714) eel14 --> 3154.571 eff.c(2772) enb --> -336.437 eff.c(2773) eel --> -6537.759 eff.c(2774) e_gb --> -1440.303 eff.c(2775) esurf --> 44.693 eff.c(2776) evdwnp --> 0.000 BOND = 253.9889 ANGLE = 626.9537 DIHED = 793.1848 VDWAALS = -336.4371 EEL = -6537.7587 EGB = -1440.3032 1-4 VDW = 262.1466 1-4 EEL = 3154.5707 RESTRAINT = 0.0000 ESURF = 44.6929 Processing frame 7 eff.c(2713) enb14 --> 266.923 eff.c(2714) eel14 --> 3150.714 eff.c(2772) enb --> -354.052 eff.c(2773) eel --> -6653.238 eff.c(2774) e_gb --> -1322.249 eff.c(2775) esurf --> 42.659 eff.c(2776) evdwnp --> 0.000 BOND = 261.7608 ANGLE = 616.9136 DIHED = 819.9484 VDWAALS = -354.0518 EEL = -6653.2377 EGB = -1322.2494 1-4 VDW = 266.9228 1-4 EEL = 3150.7144 RESTRAINT = 0.0000 ESURF = 42.6589 Processing frame 8 eff.c(2713) enb14 --> 263.827 eff.c(2714) eel14 --> 3127.895 eff.c(2772) enb --> -324.031 eff.c(2773) eel --> -6652.807 eff.c(2774) e_gb --> -1313.120 eff.c(2775) esurf --> 43.369 eff.c(2776) evdwnp --> 0.000 BOND = 266.4421 ANGLE = 629.1442 DIHED = 822.4790 VDWAALS = -324.0312 EEL = -6652.8065 EGB = -1313.1197 1-4 VDW = 263.8269 1-4 EEL = 3127.8955 RESTRAINT = 0.0000 ESURF = 43.3687 Processing frame 9 eff.c(2713) enb14 --> 274.818 eff.c(2714) eel14 --> 3173.442 eff.c(2772) enb --> -346.078 eff.c(2773) eel --> -6612.448 eff.c(2774) e_gb --> -1384.689 eff.c(2775) esurf --> 42.539 eff.c(2776) evdwnp --> 0.000 BOND = 245.5356 ANGLE = 599.5844 DIHED = 826.7407 VDWAALS = -346.0779 EEL = -6612.4476 EGB = -1384.6887 1-4 VDW = 274.8177 1-4 EEL = 3173.4420 RESTRAINT = 0.0000 ESURF = 42.5387 Processing frame 10 eff.c(2713) enb14 --> 256.779 eff.c(2714) eel14 --> 3130.745 eff.c(2772) enb --> -358.676 eff.c(2773) eel --> -6673.929 eff.c(2774) e_gb --> -1301.046 eff.c(2775) esurf --> 41.657 eff.c(2776) evdwnp --> 0.000 BOND = 244.5348 ANGLE = 643.2504 DIHED = 817.4466 VDWAALS = -358.6760 EEL = -6673.9290 EGB = -1301.0455 1-4 VDW = 256.7787 1-4 EEL = 3130.7445 RESTRAINT = 0.0000 ESURF = 41.6567 Processing frame 11 eff.c(2713) enb14 --> 262.832 eff.c(2714) eel14 --> 3165.936 eff.c(2772) enb --> -350.105 eff.c(2773) eel --> -6651.707 eff.c(2774) e_gb --> -1353.268 eff.c(2775) esurf --> 41.495 eff.c(2776) evdwnp --> 0.000 ff: 10 -3202.29 1682.53 -87.27 -3485.77 41.49 -1353.27 1.84e+01 BOND = 244.1615 ANGLE = 642.1811 DIHED = 796.1870 VDWAALS = -350.1051 EEL = -6651.7070 EGB = -1353.2684 1-4 VDW = 262.8316 1-4 EEL = 3165.9360 RESTRAINT = 0.0000 ESURF = 41.4948 Processing frame 12 eff.c(2713) enb14 --> 265.064 eff.c(2714) eel14 --> 3167.877 eff.c(2772) enb --> -320.586 eff.c(2773) eel --> -6593.138 eff.c(2774) e_gb --> -1387.157 eff.c(2775) esurf --> 43.363 eff.c(2776) evdwnp --> 0.000 BOND = 235.6769 ANGLE = 624.6594 DIHED = 811.0966 VDWAALS = -320.5856 EEL = -6593.1379 EGB = -1387.1575 1-4 VDW = 265.0637 1-4 EEL = 3167.8771 RESTRAINT = 0.0000 ESURF = 43.3632 Processing frame 13 eff.c(2713) enb14 --> 270.346 eff.c(2714) eel14 --> 3107.344 eff.c(2772) enb --> -304.251 eff.c(2773) eel --> -6589.998 eff.c(2774) e_gb --> -1392.817 eff.c(2775) esurf --> 44.594 eff.c(2776) evdwnp --> 0.000 BOND = 270.5950 ANGLE = 628.2563 DIHED = 805.7584 VDWAALS = -304.2508 EEL = -6589.9977 EGB = -1392.8171 1-4 VDW = 270.3455 1-4 EEL = 3107.3437 RESTRAINT = 0.0000 ESURF = 44.5943 Processing frame 14 eff.c(2713) enb14 --> 257.762 eff.c(2714) eel14 --> 3149.970 eff.c(2772) enb --> -342.039 eff.c(2773) eel --> -6487.631 eff.c(2774) e_gb --> -1464.557 eff.c(2775) esurf --> 45.276 eff.c(2776) evdwnp --> 0.000 BOND = 258.4443 ANGLE = 606.9850 DIHED = 787.2640 VDWAALS = -342.0393 EEL = -6487.6307 EGB = -1464.5573 1-4 VDW = 257.7618 1-4 EEL = 3149.9703 RESTRAINT = 0.0000 ESURF = 45.2765 Processing frame 15 eff.c(2713) enb14 --> 266.581 eff.c(2714) eel14 --> 3098.067 eff.c(2772) enb --> -324.813 eff.c(2773) eel --> -6527.748 eff.c(2774) e_gb --> -1398.577 eff.c(2775) esurf --> 44.335 eff.c(2776) evdwnp --> 0.000 BOND = 240.9150 ANGLE = 614.6532 DIHED = 809.4793 VDWAALS = -324.8129 EEL = -6527.7478 EGB = -1398.5770 1-4 VDW = 266.5809 1-4 EEL = 3098.0665 RESTRAINT = 0.0000 ESURF = 44.3348 Processing frame 16 eff.c(2713) enb14 --> 261.491 eff.c(2714) eel14 --> 3100.599 eff.c(2772) enb --> -325.454 eff.c(2773) eel --> -6511.427 eff.c(2774) e_gb --> -1428.367 eff.c(2775) esurf --> 44.531 eff.c(2776) evdwnp --> 0.000 BOND = 261.4551 ANGLE = 585.7950 DIHED = 806.3624 VDWAALS = -325.4540 EEL = -6511.4271 EGB = -1428.3666 1-4 VDW = 261.4909 1-4 EEL = 3100.5990 RESTRAINT = 0.0000 ESURF = 44.5309 Processing frame 17 eff.c(2713) enb14 --> 265.358 eff.c(2714) eel14 --> 3125.649 eff.c(2772) enb --> -301.249 eff.c(2773) eel --> -6587.193 eff.c(2774) e_gb --> -1362.065 eff.c(2775) esurf --> 44.864 eff.c(2776) evdwnp --> 0.000 BOND = 244.6777 ANGLE = 622.4773 DIHED = 799.8728 VDWAALS = -301.2486 EEL = -6587.1929 EGB = -1362.0646 1-4 VDW = 265.3575 1-4 EEL = 3125.6488 RESTRAINT = 0.0000 ESURF = 44.8641 Processing frame 18 eff.c(2713) enb14 --> 264.954 eff.c(2714) eel14 --> 3177.247 eff.c(2772) enb --> -359.731 eff.c(2773) eel --> -6636.356 eff.c(2774) e_gb --> -1320.816 eff.c(2775) esurf --> 43.779 eff.c(2776) evdwnp --> 0.000 BOND = 246.5669 ANGLE = 620.9724 DIHED = 799.1790 VDWAALS = -359.7309 EEL = -6636.3562 EGB = -1320.8160 1-4 VDW = 264.9542 1-4 EEL = 3177.2467 RESTRAINT = 0.0000 ESURF = 43.7791 Processing frame 19 eff.c(2713) enb14 --> 274.531 eff.c(2714) eel14 --> 3125.934 eff.c(2772) enb --> -339.916 eff.c(2773) eel --> -6567.529 eff.c(2774) e_gb --> -1376.967 eff.c(2775) esurf --> 43.064 eff.c(2776) evdwnp --> 0.000 BOND = 229.7437 ANGLE = 599.5295 DIHED = 799.0160 VDWAALS = -339.9164 EEL = -6567.5287 EGB = -1376.9668 1-4 VDW = 274.5308 1-4 EEL = 3125.9341 RESTRAINT = 0.0000 ESURF = 43.0643 Processing frame 20 eff.c(2713) enb14 --> 260.515 eff.c(2714) eel14 --> 3146.332 eff.c(2772) enb --> -356.090 eff.c(2773) eel --> -6607.886 eff.c(2774) e_gb --> -1346.940 eff.c(2775) esurf --> 44.783 eff.c(2776) evdwnp --> 0.000 BOND = 250.1843 ANGLE = 615.5353 DIHED = 801.0432 VDWAALS = -356.0899 EEL = -6607.8858 EGB = -1346.9401 1-4 VDW = 260.5146 1-4 EEL = 3146.3316 RESTRAINT = 0.0000 ESURF = 44.7833 Processing frame 21 eff.c(2713) enb14 --> 267.734 eff.c(2714) eel14 --> 3168.302 eff.c(2772) enb --> -337.281 eff.c(2773) eel --> -6643.164 eff.c(2774) e_gb --> -1333.571 eff.c(2775) esurf --> 43.690 eff.c(2776) evdwnp --> 0.000 ff: 20 -3204.21 1630.08 -69.55 -3474.86 43.69 -1333.57 1.82e+01 BOND = 240.2009 ANGLE = 598.5581 DIHED = 791.3236 VDWAALS = -337.2810 EEL = -6643.1635 EGB = -1333.5712 1-4 VDW = 267.7335 1-4 EEL = 3168.3020 RESTRAINT = 0.0000 ESURF = 43.6900 Processing frame 22 eff.c(2713) enb14 --> 269.644 eff.c(2714) eel14 --> 3183.843 eff.c(2772) enb --> -350.375 eff.c(2773) eel --> -6650.613 eff.c(2774) e_gb --> -1337.226 eff.c(2775) esurf --> 43.953 eff.c(2776) evdwnp --> 0.000 BOND = 264.3396 ANGLE = 593.3808 DIHED = 787.6185 VDWAALS = -350.3746 EEL = -6650.6127 EGB = -1337.2257 1-4 VDW = 269.6436 1-4 EEL = 3183.8434 RESTRAINT = 0.0000 ESURF = 43.9534 Processing frame 23 eff.c(2713) enb14 --> 261.319 eff.c(2714) eel14 --> 3146.941 eff.c(2772) enb --> -360.500 eff.c(2773) eel --> -6605.858 eff.c(2774) e_gb --> -1334.963 eff.c(2775) esurf --> 44.099 eff.c(2776) evdwnp --> 0.000 BOND = 244.2157 ANGLE = 626.5559 DIHED = 796.7245 VDWAALS = -360.5004 EEL = -6605.8584 EGB = -1334.9626 1-4 VDW = 261.3192 1-4 EEL = 3146.9415 RESTRAINT = 0.0000 ESURF = 44.0995 Processing frame 24 eff.c(2713) enb14 --> 273.656 eff.c(2714) eel14 --> 3145.184 eff.c(2772) enb --> -339.342 eff.c(2773) eel --> -6605.599 eff.c(2774) e_gb --> -1366.087 eff.c(2775) esurf --> 44.818 eff.c(2776) evdwnp --> 0.000 BOND = 271.2566 ANGLE = 645.0394 DIHED = 812.6763 VDWAALS = -339.3424 EEL = -6605.5989 EGB = -1366.0875 1-4 VDW = 273.6564 1-4 EEL = 3145.1841 RESTRAINT = 0.0000 ESURF = 44.8179 Processing frame 25 eff.c(2713) enb14 --> 270.852 eff.c(2714) eel14 --> 3206.821 eff.c(2772) enb --> -329.397 eff.c(2773) eel --> -6715.565 eff.c(2774) e_gb --> -1315.910 eff.c(2775) esurf --> 44.356 eff.c(2776) evdwnp --> 0.000 BOND = 244.9321 ANGLE = 596.1978 DIHED = 783.5374 VDWAALS = -329.3974 EEL = -6715.5648 EGB = -1315.9101 1-4 VDW = 270.8519 1-4 EEL = 3206.8211 RESTRAINT = 0.0000 ESURF = 44.3557 Processing frame 26 eff.c(2713) enb14 --> 284.556 eff.c(2714) eel14 --> 3176.363 eff.c(2772) enb --> -335.236 eff.c(2773) eel --> -6742.486 eff.c(2774) e_gb --> -1256.825 eff.c(2775) esurf --> 42.560 eff.c(2776) evdwnp --> 0.000 BOND = 245.4268 ANGLE = 605.8272 DIHED = 802.9753 VDWAALS = -335.2361 EEL = -6742.4860 EGB = -1256.8248 1-4 VDW = 284.5559 1-4 EEL = 3176.3633 RESTRAINT = 0.0000 ESURF = 42.5605 Processing frame 27 eff.c(2713) enb14 --> 273.292 eff.c(2714) eel14 --> 3134.913 eff.c(2772) enb --> -334.852 eff.c(2773) eel --> -6689.984 eff.c(2774) e_gb --> -1276.529 eff.c(2775) esurf --> 43.548 eff.c(2776) evdwnp --> 0.000 BOND = 251.9153 ANGLE = 617.3511 DIHED = 795.5950 VDWAALS = -334.8520 EEL = -6689.9836 EGB = -1276.5294 1-4 VDW = 273.2919 1-4 EEL = 3134.9128 RESTRAINT = 0.0000 ESURF = 43.5484 Processing frame 28 eff.c(2713) enb14 --> 256.288 eff.c(2714) eel14 --> 3125.925 eff.c(2772) enb --> -346.504 eff.c(2773) eel --> -6575.125 eff.c(2774) e_gb --> -1334.435 eff.c(2775) esurf --> 45.356 eff.c(2776) evdwnp --> 0.000 BOND = 242.4740 ANGLE = 629.7061 DIHED = 816.7432 VDWAALS = -346.5043 EEL = -6575.1248 EGB = -1334.4353 1-4 VDW = 256.2881 1-4 EEL = 3125.9251 RESTRAINT = 0.0000 ESURF = 45.3562 Processing frame 29 eff.c(2713) enb14 --> 271.217 eff.c(2714) eel14 --> 3165.272 eff.c(2772) enb --> -330.433 eff.c(2773) eel --> -6657.547 eff.c(2774) e_gb --> -1327.497 eff.c(2775) esurf --> 45.422 eff.c(2776) evdwnp --> 0.000 BOND = 245.4999 ANGLE = 597.1635 DIHED = 821.8547 VDWAALS = -330.4326 EEL = -6657.5465 EGB = -1327.4966 1-4 VDW = 271.2165 1-4 EEL = 3165.2715 RESTRAINT = 0.0000 ESURF = 45.4217 Processing frame 30 eff.c(2713) enb14 --> 265.321 eff.c(2714) eel14 --> 3126.531 eff.c(2772) enb --> -344.269 eff.c(2773) eel --> -6599.351 eff.c(2774) e_gb --> -1332.604 eff.c(2775) esurf --> 42.909 eff.c(2776) evdwnp --> 0.000 BOND = 267.8846 ANGLE = 618.9200 DIHED = 804.1360 VDWAALS = -344.2695 EEL = -6599.3510 EGB = -1332.6045 1-4 VDW = 265.3210 1-4 EEL = 3126.5312 RESTRAINT = 0.0000 ESURF = 42.9085 Processing frame 31 eff.c(2713) enb14 --> 272.577 eff.c(2714) eel14 --> 3142.987 eff.c(2772) enb --> -336.045 eff.c(2773) eel --> -6689.589 eff.c(2774) e_gb --> -1270.139 eff.c(2775) esurf --> 43.513 eff.c(2776) evdwnp --> 0.000 ff: 30 -3212.37 1624.33 -63.47 -3546.60 43.51 -1270.14 1.85e+01 BOND = 244.4631 ANGLE = 580.7559 DIHED = 799.1085 VDWAALS = -336.0453 EEL = -6689.5889 EGB = -1270.1390 1-4 VDW = 272.5770 1-4 EEL = 3142.9873 RESTRAINT = 0.0000 ESURF = 43.5132 Processing frame 32 eff.c(2713) enb14 --> 259.714 eff.c(2714) eel14 --> 3094.281 eff.c(2772) enb --> -317.692 eff.c(2773) eel --> -6643.605 eff.c(2774) e_gb --> -1280.209 eff.c(2775) esurf --> 44.042 eff.c(2776) evdwnp --> 0.000 BOND = 252.0707 ANGLE = 618.9151 DIHED = 791.3276 VDWAALS = -317.6917 EEL = -6643.6054 EGB = -1280.2086 1-4 VDW = 259.7139 1-4 EEL = 3094.2810 RESTRAINT = 0.0000 ESURF = 44.0420 Processing frame 33 eff.c(2713) enb14 --> 269.546 eff.c(2714) eel14 --> 3124.610 eff.c(2772) enb --> -330.925 eff.c(2773) eel --> -6622.495 eff.c(2774) e_gb --> -1314.440 eff.c(2775) esurf --> 44.678 eff.c(2776) evdwnp --> 0.000 BOND = 235.1241 ANGLE = 625.6405 DIHED = 794.4727 VDWAALS = -330.9247 EEL = -6622.4951 EGB = -1314.4399 1-4 VDW = 269.5455 1-4 EEL = 3124.6097 RESTRAINT = 0.0000 ESURF = 44.6781 Processing frame 34 eff.c(2713) enb14 --> 271.606 eff.c(2714) eel14 --> 3151.422 eff.c(2772) enb --> -315.829 eff.c(2773) eel --> -6621.173 eff.c(2774) e_gb --> -1344.115 eff.c(2775) esurf --> 45.937 eff.c(2776) evdwnp --> 0.000 BOND = 257.8818 ANGLE = 586.8705 DIHED = 803.4517 VDWAALS = -315.8291 EEL = -6621.1734 EGB = -1344.1154 1-4 VDW = 271.6059 1-4 EEL = 3151.4222 RESTRAINT = 0.0000 ESURF = 45.9368 Processing frame 35 eff.c(2713) enb14 --> 272.202 eff.c(2714) eel14 --> 3149.972 eff.c(2772) enb --> -345.210 eff.c(2773) eel --> -6656.142 eff.c(2774) e_gb --> -1309.670 eff.c(2775) esurf --> 43.745 eff.c(2776) evdwnp --> 0.000 BOND = 252.8552 ANGLE = 607.1575 DIHED = 792.5914 VDWAALS = -345.2104 EEL = -6656.1415 EGB = -1309.6702 1-4 VDW = 272.2020 1-4 EEL = 3149.9720 RESTRAINT = 0.0000 ESURF = 43.7448 Processing frame 36 eff.c(2713) enb14 --> 268.808 eff.c(2714) eel14 --> 3150.404 eff.c(2772) enb --> -350.740 eff.c(2773) eel --> -6665.207 eff.c(2774) e_gb --> -1284.282 eff.c(2775) esurf --> 44.301 eff.c(2776) evdwnp --> 0.000 BOND = 253.0801 ANGLE = 631.6882 DIHED = 797.9176 VDWAALS = -350.7398 EEL = -6665.2069 EGB = -1284.2815 1-4 VDW = 268.8078 1-4 EEL = 3150.4039 RESTRAINT = 0.0000 ESURF = 44.3006 Processing frame 37 eff.c(2713) enb14 --> 265.996 eff.c(2714) eel14 --> 3146.862 eff.c(2772) enb --> -346.162 eff.c(2773) eel --> -6777.087 eff.c(2774) e_gb --> -1186.604 eff.c(2775) esurf --> 43.689 eff.c(2776) evdwnp --> 0.000 BOND = 240.5146 ANGLE = 619.9821 DIHED = 830.9748 VDWAALS = -346.1621 EEL = -6777.0865 EGB = -1186.6041 1-4 VDW = 265.9962 1-4 EEL = 3146.8622 RESTRAINT = 0.0000 ESURF = 43.6888 Processing frame 38 eff.c(2713) enb14 --> 254.924 eff.c(2714) eel14 --> 3128.928 eff.c(2772) enb --> -326.971 eff.c(2773) eel --> -6693.362 eff.c(2774) e_gb --> -1262.063 eff.c(2775) esurf --> 44.031 eff.c(2776) evdwnp --> 0.000 BOND = 255.4950 ANGLE = 621.1776 DIHED = 801.8246 VDWAALS = -326.9708 EEL = -6693.3622 EGB = -1262.0629 1-4 VDW = 254.9237 1-4 EEL = 3128.9283 RESTRAINT = 0.0000 ESURF = 44.0308 Processing frame 39 eff.c(2713) enb14 --> 283.525 eff.c(2714) eel14 --> 3155.570 eff.c(2772) enb --> -315.530 eff.c(2773) eel --> -6650.733 eff.c(2774) e_gb --> -1316.394 eff.c(2775) esurf --> 44.078 eff.c(2776) evdwnp --> 0.000 BOND = 211.7385 ANGLE = 605.8074 DIHED = 810.8483 VDWAALS = -315.5296 EEL = -6650.7332 EGB = -1316.3940 1-4 VDW = 283.5253 1-4 EEL = 3155.5702 RESTRAINT = 0.0000 ESURF = 44.0779 Processing frame 40 eff.c(2713) enb14 --> 264.789 eff.c(2714) eel14 --> 3164.773 eff.c(2772) enb --> -337.447 eff.c(2773) eel --> -6637.529 eff.c(2774) e_gb --> -1324.551 eff.c(2775) esurf --> 43.626 eff.c(2776) evdwnp --> 0.000 BOND = 237.8130 ANGLE = 648.0792 DIHED = 823.5286 VDWAALS = -337.4466 EEL = -6637.5286 EGB = -1324.5512 1-4 VDW = 264.7890 1-4 EEL = 3164.7727 RESTRAINT = 0.0000 ESURF = 43.6260 Processing frame 41 eff.c(2713) enb14 --> 258.532 eff.c(2714) eel14 --> 3124.107 eff.c(2772) enb --> -308.829 eff.c(2773) eel --> -6678.011 eff.c(2774) e_gb --> -1306.951 eff.c(2775) esurf --> 44.937 eff.c(2776) evdwnp --> 0.000 ff: 40 -3167.17 1699.04 -50.30 -3553.90 44.94 -1306.95 1.84e+01 BOND = 258.9968 ANGLE = 631.3299 DIHED = 808.7169 VDWAALS = -308.8295 EEL = -6678.0105 EGB = -1306.9512 1-4 VDW = 258.5316 1-4 EEL = 3124.1069 RESTRAINT = 0.0000 ESURF = 44.9368 Processing frame 42 eff.c(2713) enb14 --> 259.297 eff.c(2714) eel14 --> 3146.278 eff.c(2772) enb --> -338.707 eff.c(2773) eel --> -6615.019 eff.c(2774) e_gb --> -1365.544 eff.c(2775) esurf --> 44.365 eff.c(2776) evdwnp --> 0.000 BOND = 246.6691 ANGLE = 625.2260 DIHED = 787.9520 VDWAALS = -338.7074 EEL = -6615.0195 EGB = -1365.5444 1-4 VDW = 259.2966 1-4 EEL = 3146.2784 RESTRAINT = 0.0000 ESURF = 44.3653 Processing frame 43 eff.c(2713) enb14 --> 271.231 eff.c(2714) eel14 --> 3130.622 eff.c(2772) enb --> -364.914 eff.c(2773) eel --> -6515.751 eff.c(2774) e_gb --> -1407.708 eff.c(2775) esurf --> 43.736 eff.c(2776) evdwnp --> 0.000 BOND = 242.1373 ANGLE = 610.9079 DIHED = 799.7284 VDWAALS = -364.9142 EEL = -6515.7510 EGB = -1407.7085 1-4 VDW = 271.2308 1-4 EEL = 3130.6220 RESTRAINT = 0.0000 ESURF = 43.7356 Processing frame 44 eff.c(2713) enb14 --> 280.836 eff.c(2714) eel14 --> 3172.057 eff.c(2772) enb --> -340.653 eff.c(2773) eel --> -6654.993 eff.c(2774) e_gb --> -1327.284 eff.c(2775) esurf --> 44.287 eff.c(2776) evdwnp --> 0.000 BOND = 229.0229 ANGLE = 603.6640 DIHED = 794.8384 VDWAALS = -340.6525 EEL = -6654.9928 EGB = -1327.2842 1-4 VDW = 280.8364 1-4 EEL = 3172.0566 RESTRAINT = 0.0000 ESURF = 44.2874 Processing frame 45 eff.c(2713) enb14 --> 262.063 eff.c(2714) eel14 --> 3131.880 eff.c(2772) enb --> -323.545 eff.c(2773) eel --> -6687.845 eff.c(2774) e_gb --> -1282.867 eff.c(2775) esurf --> 43.862 eff.c(2776) evdwnp --> 0.000 BOND = 261.4296 ANGLE = 612.3021 DIHED = 822.2421 VDWAALS = -323.5447 EEL = -6687.8450 EGB = -1282.8674 1-4 VDW = 262.0628 1-4 EEL = 3131.8804 RESTRAINT = 0.0000 ESURF = 43.8625 Processing frame 46 eff.c(2713) enb14 --> 264.426 eff.c(2714) eel14 --> 3119.493 eff.c(2772) enb --> -349.600 eff.c(2773) eel --> -6592.342 eff.c(2774) e_gb --> -1345.332 eff.c(2775) esurf --> 43.513 eff.c(2776) evdwnp --> 0.000 BOND = 266.4484 ANGLE = 618.6602 DIHED = 800.6103 VDWAALS = -349.6003 EEL = -6592.3416 EGB = -1345.3321 1-4 VDW = 264.4257 1-4 EEL = 3119.4930 RESTRAINT = 0.0000 ESURF = 43.5128 Processing frame 47 eff.c(2713) enb14 --> 263.254 eff.c(2714) eel14 --> 3156.739 eff.c(2772) enb --> -353.242 eff.c(2773) eel --> -6668.566 eff.c(2774) e_gb --> -1283.149 eff.c(2775) esurf --> 44.910 eff.c(2776) evdwnp --> 0.000 BOND = 214.9302 ANGLE = 638.3057 DIHED = 823.7619 VDWAALS = -353.2421 EEL = -6668.5660 EGB = -1283.1490 1-4 VDW = 263.2542 1-4 EEL = 3156.7387 RESTRAINT = 0.0000 ESURF = 44.9096 Processing frame 48 eff.c(2713) enb14 --> 264.907 eff.c(2714) eel14 --> 3151.553 eff.c(2772) enb --> -357.441 eff.c(2773) eel --> -6598.142 eff.c(2774) e_gb --> -1344.065 eff.c(2775) esurf --> 42.470 eff.c(2776) evdwnp --> 0.000 BOND = 240.3975 ANGLE = 602.9585 DIHED = 794.3844 VDWAALS = -357.4412 EEL = -6598.1415 EGB = -1344.0645 1-4 VDW = 264.9066 1-4 EEL = 3151.5533 RESTRAINT = 0.0000 ESURF = 42.4702 Processing frame 49 eff.c(2713) enb14 --> 259.011 eff.c(2714) eel14 --> 3112.677 eff.c(2772) enb --> -352.420 eff.c(2773) eel --> -6593.117 eff.c(2774) e_gb --> -1343.098 eff.c(2775) esurf --> 43.639 eff.c(2776) evdwnp --> 0.000 BOND = 273.8685 ANGLE = 607.0788 DIHED = 800.3838 VDWAALS = -352.4198 EEL = -6593.1169 EGB = -1343.0980 1-4 VDW = 259.0112 1-4 EEL = 3112.6774 RESTRAINT = 0.0000 ESURF = 43.6389 Processing frame 50 eff.c(2713) enb14 --> 265.652 eff.c(2714) eel14 --> 3117.860 eff.c(2772) enb --> -335.014 eff.c(2773) eel --> -6616.220 eff.c(2774) e_gb --> -1342.592 eff.c(2775) esurf --> 43.247 eff.c(2776) evdwnp --> 0.000 BOND = 273.0082 ANGLE = 628.4945 DIHED = 791.5813 VDWAALS = -335.0144 EEL = -6616.2199 EGB = -1342.5921 1-4 VDW = 265.6522 1-4 EEL = 3117.8604 RESTRAINT = 0.0000 ESURF = 43.2474 MM/GBSA processing done!