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We should start considering what features we want to include in the next release after 7.6 (whatever we end up calling it). Here's my first pass at reviewing open feature requests. To start with, he…
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**Describe the bug**
Not really a bug, possibly naive question about intended behavior in enumerating indices for improper torsions.
I was surprised at the large number of torsions included in `of…
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**Is your feature request related to a problem? Please describe.**
* Some partial charge assignment methods only report three or four decimal places of precision
* Some System/Topology file format…
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Parameterization of molecules will be performed with e.g.:
```
from openforcefield.typing.engines.smirnoff import ForceField
# Load the OpenFF "Parsley" force field
forcefield = ForceField('o…
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Hi,
I am starting a thread to discuss efficient solutions to reliably exchange information back and forth between the [OpenFFtoolkit](https://github.com/openforcefield/openforcefield) and [BioSimS…
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cc @jayponder @jppiquem @pren
The AMOEBA plugin has some of the oldest, messiest code in OpenMM. The whole architecture is badly out of date, working quite differently from how the rest of OpenMM …
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**Is your feature request related to a problem? Please describe.**
After upgrading to 0.7.0, it seems that every time I call `molecule.to_topology` it uses `am1-bcc` charges?
**Describe the soluti…
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This is a followup to #2940. Now that we have a plan for what use cases we want to support, it's time to consider the design and implementation. Here are some initial suggestions.
For the case wh…
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Greetings,
I'm working with my own Protein-Ligand system. Ligand was parameterized using ACPYPE (ACPYPE - AnteChamber PYthon Parser interfacE) [Da Silva, A. W. S., & Vranken, W. F. (2012). ACPYPE-A…
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It would be useful to extend the `ForceField` class in the `app` layer to allow it to try to call out to registered "hooks" when it encounters residues that do not appear in any loaded forcefield.
Fo…