Dear Amber users,
I did mm-gbsa calculation for my protein-ligand complex.
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 0.0001
0.0000
VDWAALS -38.3805 3.4143
0.2408
EEL -17.4658 6.7954
0.4793
1-4 VDW -2091.2911 525.5238
37.0676
1-4 EEL 25.3459 0.6995
0.0493
EGB 39.2494 7.4730
0.5271
ESURF -5.2113 0.4671
0.0329
DELTA G gas -2121.7915 525.8067
37.0875
DELTA G solv 34.0381 7.2074
0.5084
DELTA TOTAL -2087.7534 525.4087
37.0595
Are 1-4 VDW and 1-4 EEL Energy Components important?
1-4 VDW term is very large.
What is the definition of them?
Best,
Atila
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Received on Fri Mar 03 2017 - 01:30:02 PST
