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In the final step, I faced with the following error, can you help me figure out my problem?
Error: Error(s) occurred during execution.
File "/usr/local/bin/MMPBSA.py", line 99, in
app.fil…
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Hi
I am trying to calculate the mmpbsa between a protein and DNA. I use the following command
gmx_MMPBSA -O -i mmpbsa.in -cs md.tpr -ci index.ndx -cg 1 15 -ct md.xtc
However, it gives me this erro…
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### Bug summary
In a very very rare case, the square root seems fail for the negative number, ends up with the `ValueError: math domain error`. This particular formula looks like the absolute value…
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### My Question is...
How to Remove ligand from Decomposition analysis. In the graph along with receptor residues, ligand is also coming. Thanks
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### Is there a way to monitor the progress?
The g_mmpbsa had a workaround where plotting the xvg file being generated gave an idea about the progress of the calculations. So, is there any way we coul…
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### In which tool?
gmx_MMPBSA
### New Feature
Give the path to our Gromacs executable or give a suffix to gmx_MMPBSA command line argument.
### Description
I have to manage several versions of Gr…
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### My Question is...
Hi all,
I know that the energies achieved via mmpbsa calculations from different tools are not necessarily comparable between different tools. However, I was very suprised …
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### Bug summary
I am getting the following error after all the calculations are done. There seems to be some issue with the parsing the result. Is there any way to resume from where the process ended…
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### Bug summary
symbol lookup error: /opt/qt-5.14.2/lib/libQt5XcbQpa.so.5: undefined symbol: _ZN22QWindowSystemInterface24setPlatformFiltersEventsEb, version Qt_5_PRIVATE_API
This is my error wh…
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Hello Sir...
I hope you are doing great
I am encountering an error when executing the following command using gmx_MMPBSA version 1.6.1 on Ubuntu 20.04 with gmx 2022.5 and ambertools21.12:
gmx…