| Run on Wed Oct 20 14:43:40 CEST 2010 |Input file: WARNING: INCONSISTENCIES EXIST WITHIN INTERNAL POTENTIAL TERMS (BOND, ANGLE, AND/OR DIHED). CHECK YOUR INPUT FILES AND SYSTEM SETUP. THESE RESULTS MAY NOT BE RELIABLE (check differences)! WARNING: INCONSISTENCIES EXIST WITHIN 1-4 NON-BONDED TERMS. CHECK YOUR INPUT FILES AND SYSTEM SETUP. THESE RESULTS MAY NOT BE RELIABLE (check differences)! The most common cause of this is inconsistent charge definitions across topology files. GENERALIZED BORN: Complex: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND 9799.0461 80.5519 3.6024 ANGLE 25978.3270 122.2251 5.4661 DIHED 37804.9375 68.1073 3.0459 VDWAALS -28353.3753 87.7282 3.9233 EEL -218028.7816 389.2338 17.4071 1-4 VDW 12517.2665 48.5126 2.1696 1-4 EEL 170604.1003 132.7671 5.9375 EGB -77410.7139 336.8714 15.0653 ESURF 1119.3104 5.7456 0.2570 G gas 10321.5205 514.9638 23.0299 G solv -76291.4035 336.9204 15.0675 TOTAL -65969.8830 177.6920 7.9466 Receptor: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND 8399.0034 74.1217 3.3148 ANGLE 22266.2444 114.9350 5.1401 DIHED 32407.2687 61.8636 2.7666 VDWAALS -24140.9138 81.1547 3.6293 EEL -190751.7424 376.1066 16.8200 1-4 VDW 10730.5010 45.1834 2.0207 1-4 EEL 146227.3888 122.8935 5.4960 EGB -62668.7045 344.5617 15.4093 ESURF 983.8012 5.5012 0.2460 G gas 5137.7500 413.0054 18.4702 G solv -61684.9033 344.6056 15.4112 TOTAL -56547.1533 162.8092 7.2810 Ligand: Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND 1400.0427 31.5580 1.4113 ANGLE 3712.0826 47.1506 2.1086 DIHED 5397.6688 25.5499 1.1426 VDWAALS -3896.8914 32.7404 1.4642 EEL -34972.6743 145.0316 6.4860 1-4 VDW 1786.7655 18.9619 0.8480 1-4 EEL 24376.7115 45.7636 2.0466 EGB -7428.0522 132.4460 5.9232 ESURF 183.7495 2.0224 0.0904 G gas -2196.2945 161.1768 7.2080 G solv -7244.3027 132.4614 5.9239 TOTAL -9440.5972 67.0953 3.0006 Differences (Complex - Receptor - Ligand): Energy Component Average Std. Dev. Std. Err. of Mean ------------------------------------------------------------------------------- BOND -0.0000 106.8733 4.7795 ANGLE -0.0000 164.5274 7.3579 DIHED -0.0000 90.5131 4.0479 VDWAALS -315.5701 109.0178 4.8754 EEL 7695.6351 463.7129 20.7379 1-4 VDW -0.0000 63.9560 2.8602 1-4 EEL 0.0000 161.1851 7.2084 EGB -7313.9572 386.0852 17.2663 ESURF -48.2403 6.2378 0.2790 DELTA G gas 7380.0650 523.0662 23.3922 DELTA G solv -7362.1975 386.1356 17.2685 DELTA G binding = 17.8675 +/- 228.3103 10.2103 ------------------------------------------------------------------------------- -------------------------------------------------------------------------------