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### My Question is...
1) Is it possible to run gmx_MMPBSA with aprun instead of mpirun?
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### In which tool?
None
### New Feature
When the ligand of membrane protein is peptide instead of small molecule, how can I calculate it with gmx_MMPBSA? If it can be realized, please let me know.
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### Bug summary
Wondering if anyone has encountered the same problem? This stops my …
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### My Question is...
Hi, I recently ran a "Prot-Memb-CHARMM" system according to your configuration https://valdes-tresanco-ms.github.io/gmx_MMPBSA/v1.5.6/examples/Protein_membrane_CHARMMff/. I fo…
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### Bug summary
[INFO ] Mutating trajectories...
Error: In _GMXMMPBSA_mutant_ligand.mdcrd.0, expect only 3 or 6 box coords, got 5
Error: Box line=[ 41.420 73.110 37.190 40.170 73.040
###…
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@Valdes-Tresanco-MS Hello, according to the above answer, I just updated gmxMMPBSA to 1.60. But it appear a Indexerror. This error is unexist at 1.5.7 version. The calculation is a test file for gmx_…
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### Bug summary
Whenever I try to run the gmx_MMPBSA_ana, it runs its GUI. But if I chose to view any chart, it closes abruptly.
### Terminal output
```bash
Aborted (core dumped)
```
### Actual o…
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### My Question is...
[Question]: gmx make_ndx failed when querying index. ndx after putting topol. top file also
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### My Question is...
Dear all,
for my gromacs simulation of a polymer and a protein I have added some modified forcefield parameters for the polymer atoms into the standard AMBER99SBildn forcefie…
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### Bug summary
After updating the new version gmx_MMPBSA 1.6.1, unable to detect all the processors (CPU) in the Ubuntu server 20.04.6 and having issues with mpi run
This is the command: mpiru…