Hannah Baumann

I have created a himap network for shp2 from the PLB (https://github.com/openforcefield/protein-ligand-benchmark/tree/new-perses-edges/data/shp2). I adapted the python script from the examples (example_optimize.py) to take in these ligands, creating a network with...

Set PyMBAR solver to "robust" and use PyMBAR4

4

Checklist * [ ] Added a ``news`` entry ## Developers certificate of origin - [x] I certify that this contribution is covered by the MIT License [here](https://github.com/OpenFreeEnergy/openfe/blob/main/LICENSE) and the **Developer...

Support of virtual sites for creating an Interchange `from_openmm`

2

**Description** I'm trying to create an Interchange object from an OpenMM system that contains TIP4P water and got this Error: `UnsupportedImportError: A particle is a virtual site, which is not...