[AMBER] MMPBSA/GBSA error

From: Sumra Wajid Abbasi 30-FBAS/MSBI/F09 <sumra.msbi30.iiu.edu.pk>
Date: Wed, 18 Sep 2013 12:27:47 +0500

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
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