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RDKit Version: '2020.03.3'
Operating system: MacOS, Linux
Are you using conda? yes
If you are using conda, which channel did you install the rdkit from? conda-forge
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I wanted to q…
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I feel that there the `src/helpers/Link` should be converted into a component and that there is too many ways to have an edition of a link or a button in the editor.
We have `wordpress/theme/lib/e…
kuuak updated
3 months ago
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Yes, exactly. Some times the atoms on these two dual surface are different.
You have to keep in mind that we consider the unit cell as one atom. It means WannierTools don't cut the a…
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As described in https://github.com/JuliaMolSim/GeometryOptimization.jl/pull/1#discussion_r1431722115 , one should be able to restrict atoms movement along a submanifold, e.g. certain atoms are allowed…
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We recently switched from PDB > CIF with two main motivations:
- store metrics (like pLDDT) without abusing b-factor, and hopefully store pairwise interaction metrics as well (PAE etc)
- better c…
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For example, [/tag/recipe/feed.xml](https://cnx.gdn/tag/recipe/feed.xml) should have the canonical link of /tag/recipe and atom:link pointing to self.
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Björn Schrinski, Anders S. Sørensen
> Photons strongly coupled to material systems constitute a novel system for studying the dynamics of non-equilibrium quantum many-body systems. We give a fully …
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I am trying to build a geometry for which I would like to have zero orbitals associated to certain atoms. Can it be done?
As far as I can see, I get at least one orbital associated to an atom:
```py…
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I don't like modal editing and I really like the command palette approach to discovering commands to run (ala FZF).
It would be amazing if there could be a whole bunch of keymappings that feel natu…
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I am exploring small crystalline systems with both MLIPs and DFT. These systems can be quite small, less than 0.8 nm. I'd like to use `OpenMM` to evolve these systems with MLIPs, but because the box s…