| Run on Sun Sep 20 09:59:08 2020 | |Input file: |-------------------------------------------------------------- |Input file for running MMPBSA |&general | startframe=0, endframe=50000, keep_files=2, interval=250, | verbose=2, |/ |&gb | igb=5, saltcon=0.100 |/ |&pb | istrng=0.1, exdi=80, indi=4.0, | inp=1, cavity_surften=0.0378, cavity_offset=-0.5692, | fillratio=4, scale=2.0, | linit=1000, prbrad=1.4, radiopt=0, |/ | | | | |-------------------------------------------------------------- |MMPBSA.py Version=14.0 |Complex topology file: complex.prmtop |Receptor topology file: receptor.prmtop |Ligand topology file: ligand.prmtop |Initial mdcrd(s): nowat.prod1-50ns.nc | nowat.prod51-100ns.nc | |Receptor mask: ":1-556" |Ligand mask: ":557" |Ligand residue name is "<0>" | |Calculations performed using 201 complex frames. |Poisson Boltzmann calculations performed using internal PBSA solver in mmpbsa_py_energy | |Generalized Born ESURF calculated using 'LCPO' surface areas | |All units are reported in kcal/mole. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- GENERALIZED BORN: Complex: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND 1787.5688 36.5812 2.5867 ANGLE 4585.0208 53.9591 3.8155 DIHED 7295.4196 29.6747 2.0983 VDWAALS -4731.7955 32.8812 2.3251 EEL -38671.2043 146.9791 10.3930 1-4 VDW 2157.9666 18.8433 1.3324 1-4 EEL 20483.8160 55.5113 3.9252 EGB -7395.0130 123.3512 8.7222 ESURF 190.2996 2.6124 0.1847 G gas -7093.2081 145.7591 10.3067 G solv -7204.7134 122.4733 8.6602 TOTAL -14297.9215 72.6688 5.1385 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND 1763.5108 36.2022 2.5599 ANGLE 4533.7276 53.8524 3.8079 DIHED 7260.3442 29.1702 2.0626 VDWAALS -4702.4669 33.4110 2.3625 EEL -39944.4704 143.6670 10.1588 1-4 VDW 2145.1493 18.7438 1.3254 1-4 EEL 21912.7672 56.3299 3.9831 EGB -6585.3347 114.8397 8.1204 ESURF 192.0798 2.6321 0.1861 G gas -7031.4383 134.6930 9.5242 G solv -6393.2550 113.8618 8.0512 TOTAL -13424.6933 70.2417 4.9668 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND 24.0580 4.5199 0.3196 ANGLE 51.2931 4.9791 0.3521 DIHED 35.0754 2.4256 0.1715 VDWAALS -3.7918 1.2947 0.0916 EEL 1082.7908 16.8661 1.1926 1-4 VDW 12.8173 1.5930 0.1126 1-4 EEL -1428.9512 17.3245 1.2250 EGB -647.1823 4.5180 0.3195 ESURF 4.0805 0.0287 0.0020 G gas -226.7084 7.4456 0.5265 G solv -643.1018 4.5158 0.3193 TOTAL -869.8102 5.8423 0.4131 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND -0.0000 0.0000 0.0000 ANGLE 0.0000 0.0001 0.0000 DIHED -0.0000 0.0001 0.0000 VDWAALS -25.5368 4.8810 0.3451 EEL 190.4753 67.7442 4.7902 1-4 VDW 0.0000 0.0001 0.0000 1-4 EEL -0.0000 0.0001 0.0000 EGB -162.4959 61.1433 4.3235 ESURF -5.8607 0.2506 0.0177 DELTA G gas 164.9386 66.5435 4.7053 DELTA G solv -168.3566 60.9710 4.3113 DELTA TOTAL -3.4181 11.8947 0.8411 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- POISSON BOLTZMANN: Complex: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND 1787.5688 36.5812 2.5867 ANGLE 4585.0208 53.9591 3.8155 DIHED 7295.4196 29.6747 2.0983 VDWAALS -4731.7955 32.8812 2.3251 EEL -9667.8011 36.7448 2.5982 1-4 VDW 2157.9666 18.8433 1.3324 1-4 EEL 20483.8160 55.5113 3.9252 EPB -1858.8656 30.8454 2.1811 ENPOLAR 127.2240 1.2592 0.0890 G gas 21910.1951 85.4191 6.0400 G solv -1731.6416 30.5461 2.1599 TOTAL 20178.5535 81.1052 5.7350 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND 1763.5108 36.2022 2.5599 ANGLE 4533.7276 53.8524 3.8079 DIHED 7260.3442 29.1702 2.0626 VDWAALS -4702.4669 33.4110 2.3625 EEL -9986.1176 35.9167 2.5397 1-4 VDW 2145.1493 18.7438 1.3254 1-4 EEL 21912.7672 56.3299 3.9831 EPB -1684.3904 27.0165 1.9104 ENPOLAR 128.4152 1.2582 0.0890 G gas 22926.9145 83.4660 5.9019 G solv -1555.9751 26.6069 1.8814 TOTAL 21370.9394 80.9689 5.7254 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND 24.0580 4.5199 0.3196 ANGLE 51.2931 4.9791 0.3521 DIHED 35.0754 2.4256 0.1715 VDWAALS -3.7918 1.2947 0.0916 EEL 270.6977 4.2165 0.2982 1-4 VDW 12.8173 1.5930 0.1126 1-4 EEL -1428.9512 17.3245 1.2250 EPB -164.5378 1.2054 0.0852 ENPOLAR 3.2093 0.0241 0.0017 G gas -1038.8015 10.4070 0.7359 G solv -161.3285 1.2123 0.0857 TOTAL -1200.1300 10.8826 0.7695 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND -0.0000 0.0000 0.0000 ANGLE 0.0000 0.0001 0.0000 DIHED -0.0000 0.0001 0.0000 VDWAALS -25.5368 4.8810 0.3451 EEL 47.6188 16.9361 1.1976 1-4 VDW 0.0000 0.0001 0.0000 1-4 EEL -0.0000 0.0001 0.0000 EPB -9.9374 18.0152 1.2739 ENPOLAR -4.4006 0.1390 0.0098 EDISPER 0.0000 0.0000 0.0000 DELTA G gas 22.0821 16.2600 1.1498 DELTA G solv -14.3380 17.9712 1.2708 DELTA TOTAL 7.7441 7.7938 0.5511 ------------------------------------------------------------------------------- -------------------------------------------------------------------------------