Dear Amber list,
I would like to ask you why the MMPBSA result calculation is very low.
The protein consisted of 3 chains.
Here is the result:
Differences (Complex - Receptor - Ligand):
Energy Component Average Std. Dev. Std. Err. of
Mean
-------------------------------------------------------------------------------
BOND -1513.5105 991.7405
49.5252
ANGLE -75.0126 35.0680
1.7512
DIHED -16.8837 3.6245
0.1810
VDWAALS -23.7054 5.0137
0.2504
EEL -96.9434 13.9892
0.6986
1-4 VDW 0.1667 0.0543
0.0027
1-4 EEL 4.8667 0.3734
0.0186
EPB 116.8118 11.7134
0.5849
ENPOLAR -3.8042 0.1633
0.0082
EDISPER 0.0000 0.0000
0.0000
DELTA G gas -1721.0221 1009.5413
50.4141
DELTA G solv 113.0076 11.6352
0.5810
DELTA TOTAL -1608.0146 1010.1913
50.4465
Here the input:
|Input file for running MMPBSA
|&general
| startframe=20000, endframe=40000, keep_files=2, interval=50,
| verbose=2,
|/
|&gb
| igb=5, saltcon=0.100
|/
|&pb
| istrng=0.100, fillratio=4.00, inp=1,
Thank you.
Nadaafiva
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Received on Fri Apr 10 2020 - 14:30:02 PDT
