Re: error while running the command " python -m pip install git+https://github.com/Valdes-Tresanco-MS/ParmEd.git@v3.4"

[Mario Sergio Valdes]

Please, check this solution (https://groups.google.com/g/gmx_mmpbsa/c/9XQDs2WHQVo/m/iGYKpfNSAwAJ)

El jueves, 9 de marzo de 2023 a las 12:48:50 UTC-5, deepas...@gmail.com escribió:

Kindly help me solve this problem. I am attaching the error here for your reference.

[DEEPASREE K]

Thank you so much. The problem is resolved. A message "Successfully installed gmx_MMPBSA-1.6.0 seaborn-0.11.2 tqdm-4.65.0" has appeared. But then I am facing another problem while running the command " gmx_MMPBSA_test". Kindly help me with this issue.

[Mario Sergio Valdes]

Please, check these log files and the gmx_MMPBSA.log file in each test folder. I suspect that is a gromacs problem

[Mario Sergio Valdes]

Use your preferred text editor to open the test log file. For example, gedit /home/user/deeps/gmx_MMPBSA_test/examples/Protein_ligand/ST/3.log. Check the error output. Also, check the gmx_MMPBSA.log file in the same folder (for example, gedit /home/user/deeps/gmx_MMPBSA_test/examples/Protein_ligand/ST/gmx_MMPBSA.log) to get the exact error output

El jueves, 9 de marzo de 2023 a las 23:17:17 UTC-5, deepas...@gmail.com escribió:

What should I do now?

[Mario Sergio Valdes]

Your gromacs version is 2020.1 while the test files were prepared with gromacs 2022. You can omit the test, install new gromacs or use gromacs from conda (2022.4, conda install -c conda-forge gromacs) and then repeat the test

[DEEPASREE K]

Thank you so much. It worked. There are no errors now.