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### Bug summary
I was calculating MMPBSA using my gromacs result and ended up with error.
### Terminal output
```bash
combine_snap.sh _GMXMMPBSA_COM_FIXED.pdb _GMXMMPBSA_leap.in gmx_mmpbsa.lo…
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### Bug summary
I encountered an error when operating gmx_MMPBSA_ana in the folder after the calculation was completed, even though PyQt5 is correctly installed in the virtual environment. How can I …
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[Kumari, Rashmi, Rajendra Kumar, Open Source Drug Discovery Consortium, and Andrew Lynn. “G_mmpbsa —A GROMACS Tool for High-Throughput MM-PBSA Calculations.” *Journal of Chemical Information and Model…
cramg updated
3 years ago
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### Bug summary
i havn't used this in a while and i have the following error: gmx_MMPBSA does not support water/ions molecules in any structure, but we found 127 molecules in the complex.
any idea …
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### My Question is...
When I was performing MMPBSA calculations for a ligand embedded in a membrane, I referred to the content in this link. After running this command, I encountered the following er…
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### Bug summary
Unable to install using amber.python command. return issue associated with mpi4py. mpich and open mpi installed in my system
### Terminal output
```bash
(base) sneha@sneha:~/Deskto…
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### Bug summary
i am running multi trajectory mmpbsa calculations using gmx_MMPBSA. i keep getting this error
### Terminal output
```bash
$ gmx_MMPBSA -O -i mmpbsa.in -cs mmpbsa.tpr -ci index_c.ndx…
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### My Question is...
Helloo.. I have run a simulation for a protein-ligand complex using amber99SB force field(amber 99 for protein,acpype for ligand) in GROMACS and when I tried to run gmx_MMPBSA…
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During g_mmpbsa installation I am getting CMake error as shown below....
CMake Error: The source directory "/path/to/g_mmpbsa" does not appear to contain CMakeLists.txt.
Specify --help for usage, …
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### Bug summary
Hi! I have been encountering this issue recently with the calculation. I have before hand removed pbc conditions and generated no pbc file for the execution of mmpbsa calculation but …