| Run on Fri Mar 25 15:36:28 CET 2011 |Input file: |-------------------------------------------------------------- |Per-residue GB and PB decomposition |&general | verbose=1, keep_files=2, |/ |&gb | igb=5, saltcon=0.15, |/ |&decomp | idecomp=1, | print_res="1-4347;", | dec_verbose=3, |/ |-------------------------------------------------------------- |Complex topology file: ../1SX4_cis_groes_noWAT_MMPBSA.prmtop |Receptor topology file: ../1SX4_cis_noWAT_MMPBSA.prmtop |Ligand topology file: ../1SX4_groes_noWAT_MMPBSA.prmtop |Initial mdcrd(s): 30-50ns_cis_groes_noWAT-noADP_500frames.nc | |Best guess for receptor mask: ":1-3668" |Best guess for ligand mask: ":3669-4347" |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 -33628.4301 91.3531 4.0854 EEL -256521.8545 358.4284 16.0294 EGB -101380.0481 300.4019 13.4344 ESURF 1303.1244 5.5651 0.2489 G gas -290150.2847 369.8869 16.5418 G solv -100076.9237 300.4535 13.4367 TOTAL -390227.2084 185.3120 8.2874 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -28687.3795 80.4964 3.5999 EEL -217231.0694 360.2642 16.1115 EGB -82079.3441 298.0589 13.3296 ESURF 1092.1817 4.1689 0.1864 G gas -245918.4488 369.1476 16.5088 G solv -80987.1625 298.0881 13.3309 TOTAL -326905.6113 172.1462 7.6986 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -4614.7591 36.2379 1.6206 EEL -48204.4587 162.5147 7.2679 EGB -10572.2595 135.8036 6.0733 ESURF 268.9087 2.2218 0.0994 G gas -52819.2178 166.5060 7.4464 G solv -10303.3508 135.8218 6.0741 TOTAL -63122.5686 77.2777 3.4560 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -326.2916 12.1985 0.5455 EEL 8913.6735 146.4619 6.5500 EGB -8728.4444 138.5662 6.1969 ESURF -57.9660 1.8458 0.0825 DELTA G gas 8587.3819 146.9690 6.5727 DELTA G solv -8786.4104 138.5785 6.1974 DELTA G binding = -199.0285 +/- 15.9191 0.7119 ------------------------------------------------------------------------------- -------------------------------------------------------------------------------