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### My Question is...
I am calculating gmx_MMPBSA for a protein (having two chains) and a ligand with two lone pairs in human system as well as in Plasmodium system. As per the requirements i have re…
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### Bug summary
Tried to use gmx_MMPBSA: Alanine scanning function to mutate a residue (on the interface of two proteins) to Alanine. But it could not work.
### Terminal output
```bash
[INFO ] Bu…
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### Bug summary
* I checked the `_GMXMMPBSA_complex_gb.mdout.0` file and see the energy too large like this:
```
NSTEP ENERGY RMS GMAX NAME NUMBER
1 …
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### Bug summary
`eneopt` and `frcopt` are unable to work together. Explicitly mentioning `eneopt` throws an error while not mentioning it throws another error. See _GMXMMPBSA_complex_pb.mdout.19 for…
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but when I launch mmgbsa I have met this problem : bin/gmx editconf failed when querying com_traj.xtc.
Check the gmx_MMPBSA.log file to report the problem.
_Originally pos…
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### Bug summary
I have run 4 ST mmpbsa calculations on a protein-protein complex using the same trajectory and the same general settings. 1 calculation was run on the wild type (WT) trajectory and th…
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### Bug summary
Hi,
I am trying to use gmx_MMPBSA,
following the command given below: -
mx_MMPBSA -O -i mmpbsa_sample2.in -cs str_noLP.pdb -ci sample.ndx -cg 1 20 -ct md_0_10_noLP.xtc -cp topol.to…
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### Discussed in https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/discussions/391
Originally posted by **afwer1231** July 5, 2023
dear Valdes:
I am trying to calculate the mmpbsa between a c…
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### Bug summary
The calculation for 100 frames using:
mpirun -np 2 gmx_MMPBSA -O -i mmpbsa.in -cs md010.tpr -ci index.ndx -cg 1 22 -ct md010_fit.xtc -cp topol.top -o FINAL_RESULTS_MMPBSA.dat -eo FIN…
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### Bug summary
I am trying to use gbnsr6 with the files provided in examples directory but I get an error which says.
InputError: Unknown variable (alpb) in &gb!
I would be really grateful for a…