Currently we only sample up/down some input angle for aromatic side chains. I'm adding to this sampling method, letting the side chains rotate closer to 360 degrees rather than just about a single axis. This covers more of the conformational space.
Release Notes
Modified α-β-γ angle sampling in qfit_protein to cover more of the conformational space.
Pull Request Checklist
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Description of the Change
Link to issue:
https://github.com/ExcitedStates/qfit-3.0/issues/354
Currently we only sample up/down some input angle for aromatic side chains. I'm adding to this sampling method, letting the side chains rotate closer to 360 degrees rather than just about a single axis. This covers more of the conformational space.
Release Notes
Modified α-β-γ angle sampling in qfit_protein to cover more of the conformational space.