Dear AMBER Members:
I calculated MMPBSA with idecomp = 1 and 3, the EPB output is
very different.
EPB with idecomp=1 is same as idecomp=0.
Is it normal and why?
Here is result with idecomp = 3:
Differences (Complex - Receptor - Ligand):
Energy Component Average Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
BOND 0.0000 0.0001 0.0000
ANGLE -0.0000 0.0000 0.0000
DIHED -0.0000 0.0000 0.0000
VDWAALS -38.2142 2.4703 0.3459
EEL -10.4690 6.9120 0.9679
1-4 VDW -0.0000 0.0001 0.0000
1-4 EEL 0.0000 0.0000 0.0000
EPB 15.3685 2.3473 0.3287
ENPOLAR -23.5715 1.2483 0.1748
EDISPER 41.0299 1.2261 0.1717
DELTA G gas -48.6832 6.6882 0.9365
DELTA G solv 32.8270 2.4099 0.3375
DELTA TOTAL -15.8562 7.5172 1.0526
Here is idecomp = 1
Differences (Complex - Receptor - Ligand):
Energy Component Average Std. Dev. Std. Err. of Mean
-------------------------------------------------------------------------------
BOND 0.0000 0.0001 0.0000
ANGLE -0.0000 0.0000 0.0000
DIHED -0.0000 0.0000 0.0000
VDWAALS -38.2142 2.4703 0.3459
EEL -10.4690 6.9120 0.9679
1-4 VDW -0.0000 0.0001 0.0000
1-4 EEL 0.0000 0.0000 0.0000
EPB 32.5072 4.8192 0.6748
ENPOLAR -23.5715 1.2483 0.1748
EDISPER 41.0299 1.2261 0.1717
DELTA G gas -48.6832 6.6882 0.9365
DELTA G solv 49.9657 4.8976 0.6858
DELTA TOTAL 1.2825 5.2511 0.7353
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Received on Wed Aug 22 2012 - 02:30:02 PDT
