-
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…
-
### Describe the bug
When I have a buffer open with, in the below example, `otel_ctx.hrl`, it then switch git branches to one without the file this error is given:
```
[ERROR elp_erlang_service…
-
**Description**
Add kleaner on an animted path, error:
plzfixkthxbye
-
Thank you for this incredible software, and for making it freely available!
I would like to know if it is possible to diffuse protein binders using RFdiffusion all-atom, specifically where one or b…
-
[Enter steps to reproduce:]
1. ...
2. ...
**Atom**: 1.45.0 x64
**Electron**: 4.2.7
**OS**: Mac OS X 10.14.6
**Thrown From**: [atom-discord](https://github.com/HelloWorld017/atom-discord) pac…
-
I have been looking at the new metadynamics functionality in OpenMM 8.1.1 and I am trying to reproduce a protocol in the following [paper](https://www.nature.com/articles/s41598-022-05875-8#Sec11):
…
mjw99 updated
2 months ago
-
When will the Atom One Dark theme provide full theme support across not just the editor itself, but the entire UI? I notice that changing the theme to Atom One Dark _does_ change the UI, but not to th…
-
I have to work with in-house CIF files that have label_atom_id including whitespaces (which is allowed by the official[ mmCIF dictionary](https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/…
-
This script works with the 6-31g basis, but fails with cc-pvdz:
```python
from pyscf import gto, scf
from pyscf.lib import chkfile
import os
mol = gto.Mole()
mol.atom = 'H 0 0 0; F 0 0 1.1…
-
**Github username:** @Al-Qa-qa
**Twitter username:** al_qa_qa
**Submission hash (on-chain):** 0xc518fa0e591487973f4d31750e421dc652b1ae07f42aee2489353a9ea1ea9f70
**Severity:** medium
**Description:**…