Ability to fix protonation states of specific residues

choderalab / ensembler

Automated omics-scale protein modeling and simulation setup.

http://ensembler.readthedocs.io/

GNU General Public License v2.0

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Closed danielparton closed 9 years ago

danielparton commented 9 years ago

Added ability to fix protonation states of specific residues during refinement stage.
- Specified via manual_overrides.yaml file
More tests.
Various other fixes and refactoring.

danielparton commented 9 years ago

Some previous failures were due to a pdbfixer update - should I pin the pdbfixer version (at 1.2) in meta.yaml at this point?

jchodera commented 9 years ago

Yes!

danielparton commented 9 years ago

k, will do. Also, hold off on merging this. I'm fixing some problems with the Travis scripts.