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Just a stub on my way out of the door for the day - hope to add more later
I've seen in multiple instances now some notebook failures in this repo that are passing elsewhere, i.e.
(failing, here…
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See https://github.com/openforcefield/openforcefield/issues/252
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Hello.
Thanks for this awesome work.
I have a protein-ligand system parameterized with openff. I can save it as amber format parm7 or prmtop files. But, it's not very straightforward to save frc…
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The important parts of the code in `curate.py` https://github.com/openforcefield/openforcefield-forcebalance/blob/release-1/3_physical_property_datasets/physical_properties/curation/curate.py appear t…
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... but AmberTools bundles an old version, so it's only reported when it's installed as a standalone package.
https://github.com/openforcefield/openff-toolkit/actions/runs/4054363201/jobs/697610253…
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Below are some valid SMARTS strings from the open force field effort.
You will see the simple bond specifications like ```"~"``` ```"-"``` ```"="``` and then more complex ones like: ```"~;@"```, ```"…
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## Expected behavior ##
No warnings show up when the package is loaded.
## Actual behavior ##
A warning:
```
In [1]: from openff.nagl.nn._models import GNNModel
/Users/mattthomps…
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AFAIK we're not leveraging any new features, but compatibilities might cause issues for users at install time.
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Known upstream blockers
- [ ] Pint
- [x] OpenMM https://github.com/openmm/o…
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This seems (~4 years?) out of date
> Do you have plans to broaden your effort to include protein and biopolymer force fields?
> As mentioned above, we have successfully [applied for federal fund…