Test convergence for capped AAs mutation

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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Open ijpulidos opened 5 days ago

ijpulidos commented 5 days ago

We want to check convergence of the following cases for protein mutation protocols. These should probably run in our GPU CI instances.

Capped AA tests:
- ALA -> GLY and GLY -> ALA
- Charged capped AA tests: LEU -> ASP and ASP -> LEU
Convergence test: Adapt ALA dipeptide perses test case to feflow.