gmx make_ndx failed error

[Aiman Parvez]

hello dear devs,

i am trying to run the command for calculation of energies but it gives me error that the gmx_MMPBSA cannot read the index.ndx file. I have checked all the things like protein_LIG and every thing in index.ndx file every thing is fine.. Just for checking I have  done energy calculation  by using gromacs  and it gives me result but i want to do it it on MMPBSA  but it cann't. 

can you please help me to sort this problem

kind regards 

Aiman 

[Mario Sergio Valdes]

Hi Aiman.

Please, attach the gmx_MMPBSA.log file...

[Mario Sergio Valdes]

The problem is you parametrize the system with gromacs 2024 while the version installed in conda is 2022. To use 2024, you can uninstall gromacs from conda (conda remove gromacs [inside of the gmxMMPBSA environment]) or force to use through the gmx_path variable in the input file (https://valdes-tresanco-ms.github.io/gmx_MMPBSA/dev/input_file/#miscellaneous-options)