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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…
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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…
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Hi. How to increase the buffer? Base size ~400mb
FASTA searches a protein or DNA sequence data bank
version 36.3.8i Nov, 2022
Please cite:
W.R. Pearson & D.J. Lipman PNAS (1988) 85:2444-2448
…
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Hi, I'm trying to parse some texts that is pretty long. I run into this error.
```
AssertionError Traceback (most recent call last)
Cell In[47], line 1
----> 1 restore…
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### Bug summary
gmx_mmpbsa not recognizing boron as atom type BG in my ligand
### Terminal output
```bash
The following modules were not unloaded:
(Use "module --force purge" to unload all):
…
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When importing a multi-model `pdb` file, the `b_factor` is taken from the first model, for all subsequent models.
Example pdb:
```
TITLE MDANALYSIS FRAMES FROM 0, STEP 1: Created by PDBWrite…
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As suggested by @jhpoelen and requested by Jenn Yost at Digital Data in Biodiversity Research conference.
Will work with Jenn Yost to work out the details.
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- [ ] Can the PANTHER mapping change from
GO:2001020 | regulation of response to DNA damage stimulus | IBA with PTN000262496 , Q9H993
to "response to DNA damage stimulus"
(@pgaudet I don' think…
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Hi @carolzhou,
We are using the multiPhATE2 program in a multi-user environment, a university cluster,
We encountered some installation issues, which makes installation difficult.
We traced t…
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Hi @ZakiaYahya
Please check that the model is up to date with the new version of the template and all the workflows are in place.