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### Bug summary
ImportError: /apps/codes/anaconda3/envs/gmxMMPBSA/lib/python3.10/site-packages/PyQt6/QtGui.abi3.so: undefined symbol: _ZN5QFont11tagToStringEj, version Qt_6
### Terminal output
```b…
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### Bug summary
My system only contains proteins(Chain A, Chain B and Chain C) water and ions. I'm attempting to compute the binding energy of Chain C binding to Chain A-Chain B complex. I utilized…
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Although Poisson-Boltzmann is not our priority, we have to start thinking how this implementation should be. Let's use this issue to collect some ideas.
There is a widely used tool to solve the Poi…
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The authors addressed most of my minor concerns but failed to address my major critique simply because they do not know how to produce a molecular dynamics (MD) trajectory for testing. It is in within…
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#37 showed that the current way of managing AmberMini is not sustainable and we will need a new strategy.
Based on feedback from #37, it should be possible to compile the parts of AmberTools that we …
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Hi,
I tried to follow the readme to install by conda. When running pip install unigbsa gmx_MMPBSA>=1.5.6 lickit, I encountered "ERROR: Could not build wheels for mpi4py, which is required to instal…
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This is an interesting article that describes a well-engineered, robust/reproducible, and very accessible (Jupyter notebooks) Poisson-Boltzmann solver. The authors have done an excellent job describin…
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### Bug summary
gmx_MMPBSA: error: unrecognized arguments
### Terminal output
```bash
Check the gmx_MMPBSA.log file to report the problem.
File "/apps/codes/anaconda3/envs/gmxMMPBSA/bin/gmx_MMPB…
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Hi,
I am using the FreeEnergyPlot.py script to analyze per-residue energy decomposition for my protein-ligand complex. However, I noticed that the energy component graphs for the complex (delta_energ…
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Hello,
I am trying to install the gmx_MMPBSA tool on a computing cluster for easy use on multiple trajectories and systems already present there. I understand it requires having a GROMACS version, …