pHello!
I have run a 100ns trajectory of membrane protein and small molecule using gromacs software with CHARMM36 force field, and then I wanted to calculate ligand binding energy using gmx_MMPBSA.
The command is "gmx_MMPBSA -O -i mmpbsa.in -cs full_0ns_protein_nolp.pdb -ci index_mod_gromacs.ndx -cg 1 14 -ct full_fit_100ns_nolp.xtc -cp topol_pro.top -o FINAL_RESULTS_MMPBSA.dat -eo FINAL_RESULTS_MMPBSA.csv -deo FINAL_DECOMP_MMPBSA.csv".
However, there is an error as following "ImportError: dynamic module does not define module export function (PyInit_MPI)"
How to solve this?
Thank you！
Meiling Li try Article Gmx_qk: An Automated Protein/Protein-Ligand Complex Simulati...
The error message you encountered, "ImportError: dynamic module does not define module export function (PyInit_MPI)," is related to the Python library used in GROMACS for parallel execution. This error typically indicates a mismatch or issue with the installation of MPI (Message Passing Interface) or its compatibility with GROMACS and Python.
To resolve this issue, you can try the following steps:
It's essential to ensure that all the required dependencies and libraries are properly installed and compatible with each other to avoid such errors. If you continue to encounter difficulties, seeking help from the GROMACS user community or related forums could provide valuable insights.
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