[gmx-users] 1-4 VDW and 1-4 EEL Energy Components in mm-gbsa

[Atila Petrosian]

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