Added 'autotune' command for automated tuning of alchemical protocol
See original GitHub issueWe should add an autotune
command to the cli that would attempt to optimize the alchemical protocol to minimize the discrete analog to thermodynamic length by reweighting existing data in the repex stores.
Issue Analytics
- State:
- Created 9 years ago
- Comments:7 (7 by maintainers)
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Top GitHub Comments
I think there should be two distinct features:
For (1), I like the idea of adding the
auto
keyword directly to the protocol description in the YAML. Is it possible that, as YANK generates the explicitly substituted YAML file for the experiment it is about to run, it could detect whetherauto
is used and carry out the fast lambda scan to produce an initial protocol guess at that point, and then fill in the explicit protocol in the experiment directory? Or would this make early termination unrecoverable?Fixed in #726