error while running gmx_mmpbsa

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Vishwambhar Bhandare

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Jun 7, 2022, 1:17:52 AM6/7/22

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Dear Sir,

I get the following error while running gmx_mmpbsa

No such file or directory: '_GMXMMPBSA_gb.mdin'

However, in gmx_mmpbsa log file doesn't show any error. (necessary files are attached for your reference). Could you please check this issue. Thanks in advance.

Sincerely,

Vishwambhar

Screenshot from 2022-06-07 10-37-13.png

gmx_MMPBSA.log

marioe911116

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Jun 7, 2022, 1:24:04 AM6/7/22

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could you please install the latest version (v1.5.2) and see if the error persists? also, are you installing parmed as indicated in the docs?

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

marioe911116

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Jun 7, 2022, 2:15:08 AM6/7/22

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to sum up, as we addressed the issue offline:

when running gmx_MMPBSA, please make sure you have access and all permissions to write/modify files in the working directory...