| Run on Fri Oct 22 10:00:20 CEST 2010 |Input file: |-------------------------------------------------------------- |Per-residue GB and PB decomposition |&general | verbose=1, keep_files=2, | endframe=500, |/ |&gb | igb=5, saltcon=0.10, |/ |&decomp | idecomp=1, | print_res="1-524; 525-1572;", | dec_verbose=3, |/ |-------------------------------------------------------------- |Complex topology file: ../1XCK_chainALM_noWAT.prmtop |Receptor topology file: ../1XCK_chainA_noWAT.prmtop |Ligand topology file: ../1XCK_chainAB_noWAT.prmtop |Initial mdcrd(s): 30-50ns_noWAT_500frames_chain_1.nc | |Best guess for receptor mask: ":1-524" |Best guess for ligand mask: ":525-1572" |Calculations performed using 500 frames. | |All units are reported in kcal/mole. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- GENERALIZED BORN: Complex: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -11838.7385 54.8441 2.4527 EEL -101497.9646 296.0587 13.2401 EGB -25611.4327 294.0605 13.1508 ESURF 521.0911 3.8001 0.1699 G gas -113336.7030 301.0957 13.4654 G solv -25090.3416 294.0851 13.1519 TOTAL -138427.0446 116.5031 5.2102 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -3851.0512 31.4416 1.4061 EEL -34902.8067 187.9402 8.4049 EGB -7517.8604 168.6301 7.5414 ESURF 188.1831 2.7119 0.1213 G gas -38753.8579 190.5521 8.5217 G solv -7329.6773 168.6519 7.5423 TOTAL -46083.5352 69.7415 3.1189 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -7941.6322 41.6793 1.8640 EEL -68412.1853 193.0996 8.6357 EGB -16331.6852 188.1844 8.4159 ESURF 341.9635 2.5898 0.1158 G gas -76353.8175 197.5465 8.8345 G solv -15989.7217 188.2023 8.4167 TOTAL -92343.5392 99.7416 4.4606 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -46.0551 5.1127 0.2286 EEL 1817.0275 46.3932 2.0748 EGB -1761.8871 44.4438 1.9876 ESURF -9.0555 0.6113 0.0273 DELTA G gas 1770.9724 46.6741 2.0873 DELTA G solv -1770.9426 44.4480 1.9878 DELTA G binding = 0.0298 +/- 6.0964 0.2726 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- WARNINGS: igb=5 should be used with either mbondi2 or bondi pbradii set. Yours are modified Bondi radii (mbondi)