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Hello,
the `AtomsToGraphs `class currently fails when attempting to convert non-periodic structures. The error occurs because the class expects periodic structures. When provided with a non-periodic …
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I am running AToM for ABFE for my systems. I adapted the control script from the tutorial and I am trying it on different ligands (more than 20 heavy atoms) bound to the same protein. For some of them…
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The inferred results of the Diffdock-PP model provide information solely about the positions of the C-alpha atoms in the protein backbone. Could you please provide me with detailed information on how …
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# Algorithm
According to our methods based on _arrangements_, we need four `interface` functions:
```
- UNION : STRUCT() -> Hpc
- INTERSECTION : STRUCT() -> Hpc
- DIFFERENCE : STRUCT() -> Hp…
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```python
s = Atoms(...)
s[0]
```
triggers the exception below. Setting values is unaffected.
```
File ~/software/pyiron_atomistics/pyiron_atomistics/atomistics/structure/atoms.py:2122, in …
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Hi guys, and thanks for this library!
I'm quite new in React, and currently looking at solutions for handling forms. I've tried the likes of RHF / Tanstack Form based solutions, but always to find …
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Currently the Manipulation Tool offers translation and rotation as transformations that can be mathematically specified. In all cases the only atoms transformed are those currently selected.
For th…
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We need to implement all the [atoms](https://github.com/objectionary/eo/tree/master/eo-runtime/src/main/java/EOorg/EOeolang) with the same functionality
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Recapping some info based on previous discussions.
When the focus moved to another application's window then (probably) a new profile should be selected. For example the focus is on FIrefox, now it…
teras updated
2 weeks ago
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I would like to select atoms based on element number (first number of ATOM records). This would be similar to resi currently.
Something like:
```
model |> m_set_style(
sel = m_sel(elen…