gmx_MMPBSA IndexError：string index out of range

[yawei yu]

Hello sir，I'm calculating the binding free energy of protein-DNA system using the command: "mpirun -np 2 gmx_MMPBSA MPI -O -i mmpbsa.in -cs *.tpr -ci index.ndx -ct traj.xtc -cg 30 0". But, I found the error: "IndexError: string index out of range". (By the way, i have installed Parmed package).

Hope to get your help, thanks!

[Mario Sergio Valdes]

I can't reproduce this error. I suspect that is related to ParmEd (here version 0+unknown). Please, install this version and let me know if works for you.

python -m pip install git+https://github.com/Valdes-Tresanco-MS/ParmEd.git@v3.4

In the log file, you can check what version you are using

[yawei yu]

Hello sir, thanks for your help. As you say, my previous version of ParmEd is improper,  and i have solved this problem after install proper ParmEd package.

Thank you !

Best regards.