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Hi
I preformed a protein ligand MD simulation in an explicit water box, using openforcefield and openMM as my MD engine. I was wondering if there is tutorial/workflow on how to perform MMGBSA calcula…
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![bfee2](https://user-images.githubusercontent.com/124143812/220236825-b90f284b-8308-470d-a620-436a34167c41.png)
Running post-treatment reported a error mentioned above.
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### Bug summary
The error occurs when installing gmx_MMPBSA (`python -m pip install gmx_MMPBSA`) in a conda environment (both stable and development release). All dependencied were installed succesfu…
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### Bug summary
gmx_MMPBSA installs correctly with python 3.9, but running it prints this error. I had already tried with 3.10 but couldn't get through install due to an "unable to build wheels for p…
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Hi Openforcefield,
No question here, just thought I would share some code I used recently to add a ligand to a GPCR binding site. OFF was useful in a recent med chem paper (online shortly) using MD t…
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### My Question is...
i have completed the calculation by using the command
gmx_MMPBSA -O -i mmpbsa.in -cs md_0_300.tpr -ct md_0_300_center150-300ns.xtc -ci index.ndx -cg 1 13 -cp topol.top -o LIG…
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### In which tool?
gmx_MMPBSA
### New Feature
It would be nice to be able to suppress the ligand-ligand and receptor-receptor interactions displayed in the decomposition when done pairwise. I'm try…
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### Bug summary
how to analyze the data obtain. Unable to understanding from the videos available.
### Terminal output
```bash
INFO ] Starting gmx_MMPBSA v1.6.3
[INFO ] Command-line
gmx_MM…
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**Question one:**
For non-orthogonal system, vmd read wrong box size.
I attached a sample test, which from https://github.com/RashmiKumari/g_mmpbsa/tree/master/test/data
[1EBZ.zip](https://githu…
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Whenever I run the GXLE.sh file, the following errors encounter -
mkdir: cannot create directory ‘xscore’: File exists
mkdir: cannot create directory ‘ligand’: File exists
GXLE.sh: line 4: bjobs: c…