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### Bug summary
dear devs
it seems `cpptraj` was requested to output the frame that not exists, and generate an empty `.mdcrd` file, eventually making the calculation failed.
some lines in `_GMXMMP…
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### Bug summary
I get this error after I enter the following command in the Linux terminal: The complex index has fewer atoms than the topology. But after I checked m
[data.zip](https://github.com/V…
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### My Question is...
When I was performing MMPBSA calculations for a ligand embedded in a membrane, I referred to the content in this link. After running this command, I encountered the following er…
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### My Question is...
[INFO ] calculating complex contribution... 53%|#########################2 | 316/600 [elapsed: 1:49:59 remaining: 3:22:20]
[ERROR ] Cal…
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### Bug summary
Hi everyone,
I am trying to run gmx_MMPBSA on a DNA-aptamer-ligand trajectory obtained in Gromacs using the CHARMM ff. I successfully ran the calculations using the complex trajec…
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### Bug summary
I encountered issues while trying to use gmx_MMPBSA_ana, and it seems to not function properly. I attempted to follow the steps outlined in https://github.com/Valdes-Tresanco-MS/gmx_M…
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### My Question is...
i have obtained the .dat and .csv file bt not understanding how to compile the results?
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### Bug summary
I installed gmx_MMPBSA via conda and the version is v1.6.1, my python version is python 3.9.17 and I'm using Ubuntu 22.04.1, I have read the issue350, issue352 and issue368, but still…
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### My Question is...
/tmp/pip-build-env-8i30r4s1/overlay/lib/python3.10/site-packages/numpy/_core/include/numpy/ndarrayobject.h:139:62: note: in definition of macro ‘PyArray_GETPTR1’ 139 | …
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### In which tool?
gmx_MMPBSA
### New Feature
Currently qmmask selection is based on full residues, either directly via residue number or within specific distance of the ligand.
Additional optio…