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### In which tool?
gmx_MMPBSA
### New Feature
Currently qmmask selection is based on full residues, either directly via residue number or within specific distance of the ligand.
Additional optio…
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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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### 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
When running for other complex its working for few system not working giving following error.
I run some MD simulation with Gromacs 2023 for them its working. The md simulation exe…
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Hii
I was installing gmx_mmpbsa and ran into this problem.
Kindly help.
sudo pip3 install gmx-MMPBSA
WARNING: pip is being invoked by an old script wrapper. This will fail in a future version …
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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…
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This protocol is excellent to the new bees like me.
However, I need little more support.
I would like to run the MMPBSA after this run.
For that, it is required to add index file.
Kindly guide…
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When i want to calculate MMGBSA with rgbmax=10.0, i got an error:
InputError: Unknown variable rgbmax in &gb.
i dont know why i can't use rgbmax in &gb.
Here are the outputs below:
~~~~~~~~~~~~~~~…
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### My Question is...
gmx_mmpbsa -O -i MMGBSA.in -cs ../md_100.tpr -ct ../md_100.xtc -ci ../index.ndx -cg 3 4 -cp ../topol.top -o FINAL_RESULTS_MMPBSA.dat -eo FINAL_RESULTS_MMPBSA.csv WARNING: No ICD…
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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…