gmx_MMPBSA unable to find executable for mpi

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Sarthak Trivedi SVNIT

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Feb 4, 2023, 2:09:49 AM2/4/23
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Respected Sir,

Today i installed GROMACS and gmx_MMPBSA in new pc. Unfortunately when i run the PBSA binding energy calculations. It's throwing me an error regarding the "mpirun was unable to find the specified executable file" . I am attaching screenshots of bshrc for gmx installation path, gmx executabole path and error image. 

I request you to please look into this error and guide me to solve it. Thank you in advance. 


Sincerely,
Sarthak. bashrc.pngerror.pnggmx.png

Mario Sergio Valdes

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Feb 4, 2023, 2:14:40 AM2/4/23
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Here, the problem is that you don't activate the conda environment (Note that the current environment is base). If you follow the installations instructions, then you must activate the gmxMMPBSA environment
conda activate gmxMMPBSA
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