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Would be cool to have a working version on the most recent CHARMM force-field
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Is there a way to parallelize force field calculations via GPU? Specifically MMFF or UFF that already exists on some library without having to write it myself? Some other related force field would be …
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Our group has many custom force fields for individual molecules that have been developed over the years. We would like to use `gmso` to store and use these force fields in our simulations. This result…
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In order to allow local trajectory changes we look at a force field model, that takes local obstacles and uses the reference trajectories, with some local curvature constraints observed (i.e. don't de…
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The `ligand_in_water/ligand_in_water.ipynb` notebook has been failing on openff-docs since last month.
Here's the error:
```python
nbclient.exceptions.CellExecutionError: An error occurred whil…
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### What would you like to be added?
This log is printed in the APIServer run log:
```
I0524 21:27:04.355218 11 cache_watcher.go:180] Forcing pods watcher close due to unresponsiveness: key:…
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Gibt es inzwischen für 1.7.10 und würde es einem erlauben, seine Basis gegen andere Mitspieler abzusichern. Keine Ahnung wie sich das auf die Performance des Servers auswirkt. Da es aber keine World-G…
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Avogadro v1 included a variety of constraints:
* [x] Frozen atom (eg., don't change position)
* [ ] Frozen bond length
* [ ] Frozen angle
* [ ] Frozen dihedral
It's probably also useful to su…
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This is basically the same as https://github.com/OpenFreeEnergy/openfe/issues/809 except there may be complications in the hocus pocus of free energy magic and custom forces that makes this harder or …
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Hi,
Is there any documentation on how to add a new FF to torch MD? e.g. [ALIGNN-FF](https://pubs.rsc.org/en/content/articlehtml/2023/dd/d2dd00096b). Its built on PyTorch and DGL.
knc6 updated
11 months ago