MMPBSA_Error

[Ishan Chokshi]

I am running the below command:

gmx_MMPBSA -O -i mmpbsa.in -cs md_0_10.tpr -ci index.ndx -cg 1 13 -ct md_0_10_center.xtc -cp topol.top

I keep getting the following error"

MMPBSA_Error: gmx_MMPBSA does not support water/ions molecules in any structure, but we found 1 molecules in the complex.
Check the gmx_MMPBSA.log file to report the problem.

I have already checked the pdb files for the ligand, receptor, and complex generated and they don't contain any water/ion molecules. Attaching the log file, pdb files,  index files, and the topology file for reference.

Thank you,

Ishan

[Mario Sergio Valdes]

Thanks for reporting the error, I fixed it. Please update gmx_MMPBSA from Github.

python -m pip install git+https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA -U

or 

amber.python -m pip install git+https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA -U

according to the installation method that you used

[Ishan Chokshi]

Thank you