| Run on Fri Sep 16 14:08:09 CDT 2011 |Input file: |-------------------------------------------------------------- |&general | startframe=1, endframe=5000, interval=1, | keep_files=0 |/ |&gb |saltcon=0.1 |/ |&pb |istrng=0.1 |/ |~ |-------------------------------------------------------------- |Solvated complex topology file: ../../sol_complex.prmtop |Complex topology file: ../../com.prmtop |Receptor topology file: ../../rec.prmtop |Ligand topology file: ../../lig.prmtop |Initial mdcrd(s): ../../prod1.mdcrd | |Best guess for receptor mask: ":1-10" |Best guess for ligand mask: ":11-20" |Calculations performed using 5000 frames. |Poisson Boltzmann calculations performed using internal PBSA solver in sander. | |All units are reported in kcal/mole. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- GENERALIZED BORN: Complex: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -313.0562 7.3555 0.1040 EEL 1382.6233 63.1595 0.8932 EGB -4465.7322 57.8090 0.8175 ESURF 26.6937 0.3611 0.0051 G gas 1069.5672 60.9098 0.8614 G solv -4439.0385 57.9417 0.8194 TOTAL -3369.4714 11.7171 0.1657 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -133.0122 4.8049 0.0680 EEL 60.6353 22.7685 0.3220 EGB -1532.1075 19.6311 0.2776 ESURF 15.7919 0.2381 0.0034 G gas -72.3769 22.2736 0.3150 G solv -1516.3156 19.7133 0.2788 TOTAL -1588.6925 8.5579 0.1210 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -122.6207 4.3112 0.0610 EEL -115.3626 19.2179 0.2718 EGB -1513.5357 16.0062 0.2264 ESURF 16.6220 0.2219 0.0031 G gas -237.9833 19.2348 0.2720 G solv -1496.9137 16.0502 0.2270 TOTAL -1734.8970 7.6872 0.1087 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -57.4233 6.7326 0.0952 EEL 1437.3506 45.3985 0.6420 EGB -1420.0890 44.0942 0.6236 ESURF -5.7203 0.4205 0.0059 DELTA G gas 1379.9273 45.6062 0.6450 DELTA G solv -1425.8092 44.0870 0.6235 DELTA G binding = -45.8819 +/- 4.3893 0.0621 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- POISSON BOLTZMANN: Complex: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -313.0562 7.3555 0.1040 EEL 1382.6233 63.1595 0.8932 EPB -4632.4291 58.8852 0.8328 ECAVITY 20.9858 0.3375 0.0048 G gas 1069.5672 60.9098 0.8614 G solv -4611.4433 59.0772 0.8355 TOTAL -3541.8762 11.5663 0.1636 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -133.0122 4.8049 0.0680 EEL 60.6353 22.7685 0.3220 EPB -1619.7503 20.6083 0.2914 ECAVITY 13.0292 0.2314 0.0033 G gas -72.3769 22.2736 0.3150 G solv -1606.7211 20.7073 0.2928 TOTAL -1679.0980 8.7245 0.1234 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -122.6207 4.3112 0.0610 EEL -115.3626 19.2179 0.2718 EPB -1592.3478 16.5962 0.2347 ECAVITY 12.8231 0.2242 0.0032 G gas -237.9833 19.2348 0.2720 G solv -1579.5247 16.6496 0.2355 TOTAL -1817.5080 7.4868 0.1059 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -57.4233 6.7326 0.0952 EEL 1437.3506 45.3985 0.6420 EPB -1420.3311 44.1162 0.6239 ECAVITY -4.8664 0.4231 0.0060 DELTA G gas 1379.9273 45.6062 0.6450 DELTA G solv -1425.1975 44.0769 0.6233 DELTA G binding = -45.2701 +/- 4.4814 0.0634 ------------------------------------------------------------------------------- -------------------------------------------------------------------------------