Hi Amber
I got an energy obtained from MMPBSA.PY for pb with the following energy
terms:
Calculations performed using 112 complex frames.
|Poisson Boltzmann calculations performed using internal PBSA solver in
mmpbsa_py_energy
|
|All units are reported in kcal/mole.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
POISSON BOLTZMANN:
Complex:
Energy Component Average Std. Dev. Std. Err. of
Mean
-------------------------------------------------------------------------------
BOND 120.0280 8.3527
0.7893
ANGLE 353.5226 13.8484
1.3086
DIHED 470.7167 8.8810
0.8392
VDWAALS -231.3810 13.2043
1.2477
EEL -3089.0116 47.8374
4.5202
1-4 VDW 137.3891 5.2049
0.4918
1-4 EEL 2215.2827 18.5096
1.7490
EPB -727.1103 42.7430
4.0388
ENPOLAR 371.4265 8.2240
0.7771
EDISPER -296.1283 12.5939
1.1900
G gas -23.4535 49.3777
4.6658
G solv -651.8122 45.5456
4.3037
TOTAL -675.2657 19.0873
1.8036
I wondered why the sighs of 1-4 E terms are opposite with VDW and EEL?
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Received on Thu Aug 01 2019 - 14:30:02 PDT
