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Mon Sep 30 15:48:59 UTC 2024, there were errors when running autoupdate
Cannot autoupdate workflows/computational-chemistry/gromacs-dctmd, last line of stderr is
bioblend.ConnectionError: Unexpected…
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[eChem: A notebook exploration of quantum chemistry](https://chemrxiv.org/engage/chemrxiv/article-details/62d1764827b1e447bb3c47b1)
[AutoSolvate](https://aip.scitation.org/doi/abs/10.1063/5.0084833)
…
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Application: [NWChem 7.2.3](https://github.com/nwchemgit/nwchem/releases/tag/v7.2.3-release)
Link: https://github.com/nwchemgit/nwchem/releases
Cluster: Young
Description: The NWChem software…
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*@agitter edit: published version https://doi.org/10.1002/jcc.24764*
https://arxiv.org/abs/1701.04503
Another review paper that needs to be carefully reviewed and added.
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In `basis.py` it looks a bit like you are adding linearly dependent basis functions for $l>1$
by explicitly adding all cartesian sph
```python
LMN_MAP = {
0: [(0, 0, 0)],
1: [(…
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How can a young person start a career?
How can this career be built?
and then, how can it be supported?
Here we have questions like How to motivate people for it? What does a bachelor look like? Wh…
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when i run below line in jupyter notebook
run ./scripts/molecular_mechanics/mm.py ./geom/prm/co.prm
i get the following errors
ValueError Traceback (most recent cal…
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MSID: 91168
Version: 2
Preprint DOI: https://doi.org/10.1101/2023.02.20.529306
## Step 1. Awaiting reviews
**Editorial to post reviews via hypothesis**
**Useful links:**
- DocMap: https://data-hu…
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1. COMPUTATIONAL_MODEL:
definition: Model category according to the RoMM
parent: CUBA.CUDS_COMPONENT
RoMM defines categories for models, not for computational models ...
RoMM c…
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Our computational chemistry collaborator team at UNC (University of North Carolina) generated 25 compounds [see csv file attached](https://github.com/user-attachments/files/15868395/nsp14_fragmenstein…