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I'd like to add "Modular computation tool chain library" to the Fortran Code on GitHub list under Computational Chemistry but am unsure how to describe it in 1 or 2 sentences.
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The notebook needs updates to utilize a pure javascript version of Jmol by default for live 3-D. This includes changes to make the notebook compatible with the newer jquery-1.9 (some things used in…
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Hello, awesome project here!
I'm a complete beginner when it comes to quantum computational chemistry, but I'm interested in predicting spectra of organic molecules and so was excited come across y…
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What is the paper that accompanies this? Maybe include in the README?
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There is a [Community Group](https://www.w3.org/community/mathonwebpages/)
> There are many technical issues in presenting mathematics in today's Open Web Platform, which has led to the poor access…
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The chemistry solver is not able to converge at high altitudes in WACCMX when D-region ion mechanism is used. The model is very slow and produces copious "failed to converge" error messages, such as:…
fvitt updated
2 years ago
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**Configuration:**
- RDKit Version: latest from conda
- Operating system: linux Manjaro
- Python version (if relevant): 3.8
- Are you using conda? yes
- If you are using conda, which channel did …
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**Describe the bug**
When I compute vibrational frequencies using [PySCF](https://pyscf.org/) and dqc using the same level of theory I see very different results, and I'm not sure how to interpret th…
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Hi Geos-Chem team,
I noticed that you have implemented sulfur in-cloud and on aerosols reactions via KPP. I have some questions after reviewing the code.
1. Both produce SO4, so why are some rea…
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1. step to reproduce the error
vina --config dock.conf --receptor 1ajv_rec.pdbqt --ligand 1ajv_lig.pdbqt --out 1ajv_lig_out.pdbqt
#################################################################
…