Dear Users
I am trying to carry out binding free energies calculations for my
protein-ligand docked complex using MMPBSA.py, AMBERTools12. All
calculations run smooth but at the end when i checked results file i found
that GB calculations for ligand were ok but in case of PB calculations for
ligand following problem occurred.
Ligand:
G solv nan nan
nan
TOTAL nan nan
nan
Differences (Complex - Receptor - Ligand):
DELTA G solv nan nan
nan
DELTA TOTAL nan nan
nan
Please help me to address the problem.
Best Regards
Sumra Wajid Abbasi
PhD Scholar
Computational Biology Lab, National Center for Bioinformatics
Quaid-e-Azam University, Islamabad-45320 Pakistan.
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Received on Wed Sep 18 2013 - 00:30:03 PDT
