请教 计算自由能出错 50568.6900
py计算自由能出错高达50568.6900 请教什么问题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.
Complex:
Energy Component Average Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
VDWAALS -2718.6550 23.2550 3.2887
EEL -25740.6743 67.8682 9.5980
1-4 VDW 51824.5987 168.4752 23.8260
1-4 EEL 15171.7254 39.9130 5.6445
EPB -4206.7956 53.9916 7.6356
ECAVITY 94.6725 0.8663 0.1225
G gas 38536.9948 173.1542 24.4877
G solv -4112.1230 53.5176 7.5685
TOTAL 34424.8718 165.1324 23.3533
Receptor:
Energy Component Average Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
VDWAALS -2675.4160 22.4850 3.1799
EEL -25745.9974 67.3329 9.5223
1-4 VDW 1225.3651 15.0300 2.1256
1-4 EEL 15237.4766 41.1194 5.8152
EPB -4227.4632 53.4937 7.5652
ECAVITY 95.4413 0.9231 0.1305
G gas -11958.5717 72.9034 10.3101
G solv -4132.0219 52.9671 7.4907
TOTAL -16090.5936 32.8781 4.6497
Ligand:
Energy Component Average Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
VDWAALS -2.1803 1.3079 0.1850
EEL 19.3867 3.0099 0.4257
1-4 VDW 13.0530 1.2626 0.1786
1-4 EEL -65.7125 3.1248 0.4419
EPB -20.1295 0.8929 0.1263
ECAVITY 2.3579 0.0212 0.0030
G gas -35.4531 1.9253 0.2723
G solv -17.7716 0.8862 0.1253
TOTAL -53.2247 2.1618 0.3057
Differences (Complex - Receptor - Ligand):
Energy Component Average Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
VDWAALS -41.0588 2.0698 0.2927
EEL -14.0635 2.3104 0.3267
1-4 VDW 50586.1806 167.7348 23.7213
1-4 EEL -0.0387 0.7902 0.1117
EPB 40.7971 3.4576 0.4890
ECAVITY -3.1267 0.1089 0.0154
DELTA G gas 50531.0196 167.3622 23.6686
DELTA G solv 37.6704 3.4639 0.4899
DELTA G binding = 50568.6900 +/- 167.2756 23.6563
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