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### My Question is...
I am currently facing an issue while attempting to run protein-ligand binding free energy calculations embedded in a membrane using CHARMM force field files via the gmx_MMPBSA t…
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### Bug summary
Hi,
I am trying to calculate the mmpbsa between a protein and peptide.
I used gromacs2023.02 and the pbc was removed from the trajectory. But since the version of gmx_MMPBSA is co…
yesyb updated
4 months ago
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### My Question is...
Dear Developers,
I have changed my force field to calculate the free energy of my polypeptide and membrane system. The first time, the free energy was calculated using the AM…
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### Bug summary
When I execute the an mmgbsa run, the run proceeds through calculating the complex, receptor and ligand contributions, but then fails at "Parsing results to output files..." saying th…
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### Bug summary
According to the document, the `print_res` in the `&decomp` namelist can be set as "all", however gmx_MMPBSA==1.5.6 is not accept “all“.
in GMXMMPBSA/utils.py, line 626, function `…
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### Discussed in https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/discussions/341
Originally posted by **AbdelmoujoudFaris** February 22, 2023
Dear, I hope this message finds you well. I am wr…
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### Bug summary
I am getting a similar error to https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/issues/95#issuecomment-987020604
### Terminal output
```bash
[INFO ] Building AMBER topologies…
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### Bug summary
error performing quasi harmonic calculation
error shows both without 'temperature' key in input and when adding 'temperature' key to inputfile.
Also calling gmx_MMPBSA with or wi…
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### Bug summary
Here is my mmpbsa.in file:
&general
sys_name="Pro-Lig"
startframe=1
endframe=5000
/
&gb
igb=5
saltcon=0.15
/
&decomp
idecomp=1
print_res="within 6"
/
After running thi…
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### Bug summary
Conducting MMPBSA calculations fails on COM.prmtop for some reason. MMGBSA proceeds to completion without issue. Looking in the _GMX_complex_pb.out it seems there's something off wi…