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SimSim_Molecular/molecular_tests/test_sp3space.cpp:95:12: error: ‘invsqrt3’ is used uninitialized [-Werror=uninitialized]
95 | double invsqrt3 = 1/invsqrt3;
should be: double invsqrt3 = 1.0/s…
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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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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…
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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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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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**Describe the bug**
Similar error described in #25 ... However, I can export records as a CSV but only if the "add cited references" is not selected
```
Something went wrong at startRecord …
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**Project description**
**Metadata**
* homepage URL: https://developer.nvidia.com/hpc-sdk
* source URL: https://developer.nvidia.com/nvidia-hpc-sdk-241-downloads (https://developer.nvidia.c…
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Hi
I am thinking about teaching computational chemistry course with veloxchem package. However, I seem to have trouble trying to install with Google Colab. I wonder if there is any suggestion to do…
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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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Hi there,
I thought I'd introduce myself and my group. We have forked bqplot and translated the ~4000 LOC Python code to Common Lisp so that we can use it from our Common Lisp kernel "Cando" (http…