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### Bug summary
when trying to plot the timeseries of dH or -TdS the program quits unexpectedly with pandas error `pandas._config.config.OptionError: "No such keys(s): 'mode.use_inf_as_null'" `
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@sjzasada @dww could you loop in agastya bhati (couldn't find his GitHub ID) in regards to attaining the TIES protocol scripts used to run on Archer, in order to begin encoding TIES into testing with …
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The file link:http://rashmikumari.github.io/g_mmpbsa/tutorial.tar.gz
~/tutorials/pbsa.mdp
Line 90, sasaconst = 3.84982
It should be 'sasaconst = 3.84928'
as you have refered in the article,
Wang,…
ghost updated
6 years ago
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### Bug summary
For this project I have used the program for around ~8 compounds, three replicates for each compound, everything is fine except for one compound.
But I don't know why it is impossib…
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I executed the command mentioned in the tutorial:
`unigbsa-pipeline -i example/1ceb/1ceb_protein.pdb -l example/1ceb/1ceb_ligand.sdf -o BindingEnergy.csv`
However, I got an error during the executio…
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### My Question is...
I check the trajectory. The molecules can stay very stable in the pocket and bind to the protein very well. However, the △TATOL=188.21kcal/mol, and the △EEL=0kcal/mol. But the…
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Dear all,
I was trying to convert a .top and .gro file from Gromacs to Amber .prmtop by using gromber in order to then run MMPBSA calculation.
The conversion fails because in my complex the liga…
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Sorry for the basic question, but I did not find the details in the documents and also not found methods like `plot.set_font()`. How could I change the font size in, for example, bar plot?
```Rust
…
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Running tutorial files
energy2bfac -s 1EBZ_pbc_corrected.tpr -i energyMapIn.dat
__________________________________________________________________
Program: energy2bfac, VERSION 5.1.2
Sourc…
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### Bug summary
trjconv failed when querying md_0_300_center150-300ns.xtc
same as issue 15
### Terminal output
```bash
Starting gmx_MMPBSA v1.6.3
[INFO ] Command-line
gmx_MMPBSA -O -i mmpbsa…