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For example: level 3 (ancestor) -> level 2 -> level 1 (particle). Level 3 and level 2 are passed to residues arg, so particle adopts the level 2 residue name, not the level 3 residue name. Within the …
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Hello velocirobbie
I'm trying to combine the LAMMPS data files created by your software with other LAMMPS molecule-builder tools. I have one question:
Does [this table](https://github.com/veloc…
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```
Hello,
I'm currently a VMD user looking for better solutions to analyze my simulations
using Python. I found that MDAnalysis is the best way to go! But it lacks some
really important features t…
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Got the following error(s) while trying to upload a workflow in workflow builder (http://localhost:8080/builder):
Workflow archive failed to load.
- Error in nodes[0]: must have node name belongin…
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Samuel and I have been fighting with Abinit to do the H2 and CH3 molecule calculations, and many situations arose where we wished there was some way we could know if the structure in question was a mo…
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Update the following URL to point to the GitHub repository of
the package you wish to submit to _Bioconductor_
- Repository: https://github.com/sthawinke/smoppix
Confirm the following by editin…
-
**Avogadro version: (please complete the following information from the About box):**
- Avogadrolibs: 1.99.0
- Qt: 5.15.10
**Desktop version: (please complete the following information):**
- …
-
- [ ] I believe this to be a bug with LigParGen
- [x] This is a feature request
## Issue Information
Software name & Version : http://zarbi.chem.yale.edu/ligpargen/
Method: Not relevant (1.14*CM…
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@samreid @chrisklus and I found 84 problems when searching with this project scope in WebStorm
`file[PROJECT_NAME]:*/**/model/**`
And then this regex: `import.*/view`
![image](https://user-im…
-
### Code snippet
```python
from mp_api.client import MPRester
with MPRester(api_key) as mpr:
docs = mpr.molecules.summary.search()
```
### What happened?
I am attempting to get molecules f…