| Run on Fri Mar 25 15:19:28 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 -33681.9140 83.3372 3.7270 EEL -257152.6041 405.2874 18.1250 EGB -100883.4099 362.0556 16.1916 ESURF 1283.8303 6.5329 0.2922 G gas -290834.5181 413.7668 18.5042 G solv -99599.5796 362.1145 16.1943 TOTAL -390434.0977 182.2977 8.1526 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -28707.0126 76.2495 3.4100 EEL -217483.7956 336.3499 15.0420 EGB -81896.7289 300.2163 13.4261 ESURF 1086.1094 4.9948 0.2234 G gas -246190.8082 344.8844 15.4237 G solv -80810.6195 300.2578 13.4279 TOTAL -327001.4277 166.3410 7.4390 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -4585.0627 33.3746 1.4926 EEL -48115.9546 175.2004 7.8352 EGB -10696.7525 142.2115 6.3599 ESURF 268.0706 2.7147 0.1214 G gas -52701.0173 178.3509 7.9761 G solv -10428.6819 142.2374 6.3610 TOTAL -63129.6992 75.4988 3.3764 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- VDWAALS -389.8387 13.6180 0.6090 EEL 8447.1461 130.9208 5.8550 EGB -8289.9285 124.9578 5.5883 ESURF -70.3497 1.7683 0.0791 DELTA G gas 8057.3074 131.6272 5.8865 DELTA G solv -8360.2782 124.9704 5.5888 DELTA G binding = -302.9708 +/- 16.6107 0.7429 ------------------------------------------------------------------------------- -------------------------------------------------------------------------------