Dear AMBER Developer
I am doing free energy calculation for protein-ligand complex using
amber16. I am getting all the energy values by GB calculation but not by PB
calculation.
BOND 0.0000 0.0000
0.0000
ANGLE 0.0000 0.0000
0.0000
DIHED -0.0000 0.0001
0.0000
VDWAALS -21.7043 3.5652 0.4603
EEL -67.5611 13.6737
1.7653
1-4 VDW 0.0000 0.0000
0.0000
1-4 EEL 0.0000 0.0000
0.0000
EPB nan nan
nan
ENPOLAR -0.5965 1.5886 0.2051
EDISPER nan nan nan
DELTA G gas -89.2654 12.8027 1.6528
DELTA G solv nan nan nan
DELTA TOTAL nan nan nan
Herewith I am attaching mmpbsa output file.
I also checked the water and ion striped trajectory of complex with prmtop
file (which I have used for MMPBSA calculation) in VMD, both files are
compatible.
Please suggest me how to solve it.
Thanks
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Received on Mon Oct 09 2017 - 07:30:02 PDT
