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### Background
In chemical-related community, people may care about the strength of chemical bond, which is a classical model to interpret the stability of substances and reaction thermodynamics an…
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Hi I am getting this type of error. I am also beginner in computational chemistry.
File "/Users/saem/git/MetalDock/src/metal_dock/prepare_dock.py", line 577, in docking_func
gpf.write(f'nbp_…
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**Submitting author:** @COBRAPROsimulator (Sara Ha)
**Repository:** https://github.com/COBRAPROsimulator/COBRAPRO
**Branch with paper.md** (empty if default branch):
**Version:** v1.0.0
**Editor:** @…
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Hi dear developer,
## Basic information
Our laboratory works on the specified metabolites involved in the ecological interactions of crops in the Brassicaceae family (Within this group, we c…
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Hello! Below you will find updates from VISST teachers regarding Grade 8 courses.
If you would like to receive email notifications for posts, first make sure you are currently signed in to your Gi…
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@FortranFan submitted this at #105, I moved it to a separate issue here, so that we do not derail a discussion at #105.
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Sorry for going off-topic but to me this proposal looks rather straigh…
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Hi,
Wanting to use eRah package, going through tutorial and got two errors:
ex1 ex1
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Hi, I’m not an expert in computational quantum chemistry, but I noticed that in pyscf’s version of cc-pvdz, the 1s orbital of Hydrogen only contains 3 Gaussians, whereas the current basis set file fro…
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I'm using `drms 6e-4 dmax 1e-3` criteria for optimization (which were taken from ORCA's `TightOpt`), and I've got into situation where optimization got stuck in endless loop with energy slowly climbin…
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This [thread](https://groups.google.com/g/pandoc-discuss/c/UKDVaMMBZ_E) on pandoc-discuss mentions that the spec is currently not clear about rules of precedence in cases such as this one:
```xml
…