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hi again!
i was able to run it to predict 3 proteins-protein interactions for my project and it worked, thanks!!
but then i wanted to do it again with more proteins and it passed the 2 first sta…
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### Bug summary
trjconv failed when querying md_0_300_center150-300ns.xtc
same as issue 15
### Terminal output
```bash
Starting gmx_MMPBSA v1.6.3
[INFO ] Command-line
gmx_MMPBSA -O -i mmpbsa…
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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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I followed instruction to install singularity 3.8.2 and Go,
During starting, the errors happened as below.
==============================================
Generating the working folder...
Running …
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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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### 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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Dear all,
I am trying to create a pipeline to automate the binding energy calculation of several variants of a homotetrameric protein in complex with a medium/big-sized ligand (CoA). I haven't deci…
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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…