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### My Question is...
Does gmx_mmpbsa support GROMOS force fields? If not, what method can convert GROMOS force field files
kkivg updated
11 months ago
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### Bug summary
I get different SD and SEM values in the FINAL_DECOMP file and the gmx_MMPBSA_ana software. The averages are the same, but SD and SEM not.
I am looking at the TDC PBSA values in gm…
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### My Question is...
while saving the data from gmx_MMPBSA_ana, it closes abruptly with following message
"Traceback (most recent call last):
File "/home/dkdas/anaconda3/envs/gmxMMPBSA/lib/p…
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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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### Bug summary
I got an error when I tried to use the API to load my result.
My code is:
```
from GMXMMPBSA import API as gmxMMPBSAapi
data = gmxMMPBSAapi.load_gmxmmpbsa_info("_GMXMMPBSA_inf…
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### Bug summary
Hi,
I highly appreciate help to fix this issue.
/home/tamer/miniforge3/envs/gmxMMPBSA/bin.AVX2_256/gmx make_ndx failed when querying index.ndx
Check the gmx_MMPBSA.log file to …
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### Documentation Link
_No response_
### Problem
Add a description of FINAL_DECOMP_MMPBSA.dat file
Check https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/issues/296
### Suggested improv…
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### Bug summary
Whenever I run gmx_MMPBSA with PB, there is an endless loop of "Calculating complex contribution..." regardless of endframe count. I've tried 3000, 940, and 20 to no avail. I've let…
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### In which tool?
gmx_MMPBSA
### New Feature
Add support for Delphi calculations
### Description
- Check MMPBSA tutorial at http://compbio.clemson.edu/downloads
_No response_
### R…
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### In which tool?
gmx_MMPBSA
### New Feature
https://github.com/IkeguchiLab/3D-RISM-AI
https://pubs.acs.org/doi/full/10.1021/acs.jpcb.2c03384
### Description
_No response_
### Re…