OpenFreeEnergy / OpenFreeEnergy/openfe
Demo data of membrane protein tutorial
@hannahbaumann is already working on this.
Since May 1, 2026.
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- Python
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Description
Dear OpenFE Developers
Thank you for your providing well maintained OpenFE source code, and updates to support membrane proteins.
I'm already trying out the membrane protein tutorial (https://docs.openfree.energy/en/latest/tutorials/rbfe_membrane_protein.html).
I immediately handed over the membrane I had made with packmol-memgen, the C12 atom of PA was mistakenly identified as an ionic atom.
I suspect the issue lies in whether the input residue or atom name is derived from CHARMM or AMBER, but since there is no demo data, I don't fully understand the reason.
If possible, could you please distribute the demo data in a downloadable format, similar to the tyk2 (simple RBFE) tutorial?
Best regards.
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