Test capped AAs for protein mutation protocol

OpenFreeEnergy / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits

MIT License

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Test capped AAs for protein mutation protocol #78

Open ijpulidos opened 5 days ago

ijpulidos commented 5 days ago

The idea is to have CI tests that check we can run the protocol with some capped AAs. Both neutral and charge transformations. This will just check that we can run them, but will not check convergence.

Capped AA tests:
- ALA -> GLY and GLY -> ALA
- Charged capped AA tests: LEU -> ASP and ASP -> LEU