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Hi, I was using painn_h1024_bs4x8_is2re_all.pt to execute the initial structure to relaxed energy prediction, and I got the following errors: (which did not appear in S2EF models)
from fairchem…
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I'll raise this here, but if another repo is more appropriate please redirect me.
Note that there is [some interest](https://discuss.atom.io/t/depending-on-other-packages/2360) in having the ability …
travs updated
9 years ago
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Using validator versions 2024.2 and 2024.3 in a local Docker instance.
Testing the following ATOM service:
[https://stationsregister.miljodatasamverkan.se/docs/atom/atomTopFeed.xml](https://stati…
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I install it, in the app where you search the packages i press install button and do nothing
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Hello!
I have a problem when dealing with the files with RDF format in RDTool.
I tried to get the SMILES string with Atom-mapped number from *.rdf files. But RDF format is not a widely-used format …
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Hey guys @zacharytamas @benjohnson @jpells @gilsondev,
Currently we have 4 different Atom packages for Django and all of them are very similiar. Why we don't merge them all into one package? The idea…
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Hi everyone,
I want to obtain the lifetime of each phonon mode. When I tried to obtain the quasiparticle phonon data by running:
$ dynaphopy input_file TRAJECTORY -sdata
there was an error:
>…
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This issue lists Renovate updates and detected dependencies. Read the [Dependency Dashboard](https://docs.renovatebot.com/key-concepts/dashboard/) docs to learn more.
## Config Migration Needed
- […
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In the original `openmm\Lib\site-packages\openmm\app\internal\amber_file_parser.py`, there is a function called `getNonbondTerms`. Its content is as follows (see the image below):
![original_code…
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Hi,
I am trying to duplicate ligand atom in amber topology. I need this to calculate free energy of restraining ligand in ABFE calculation.
I am using parmed from recent amber24 release.
Using th…