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g_mmpbsa is working fine on gromacs 2018 but not work on 2020.1.
Could you tell me how I can use g_mmpbsa on gromacs 2020.1 version.
Thank you.
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This is probably something to do with the prmtop files passed to MMPBSA.
There are som exciting challenges with alternative forcefields that still need to be considered in the parmconv tool but this…
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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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### My Question is...
i have obtained the .dat and .csv file bt not understanding how to compile the results?
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Hi, while running Average Binding Energy Calculation I'm getting "RuntimeWarning: invalid value encountered in subtract
x = asanyarray(arr - arrmean)". How to solve this error?
![error](https://us…
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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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### 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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### 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…
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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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### 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…