Add support for autogenerating ABFE restraints#166
Merged
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
This PR builds on top of OpenBioSim/sire#456, using the new
sire.restraints.boresch_search()function to automatically generate ABFE restraints when none are supplied by the user.The PR also fixes a bug in the
annihilateschedule for ABFE where the restraint lever was incorrectly specified by aforcekwarg rather thanlever, meaning that the restraint was fully on for the entire schedule.The PR also haromises the Sire version string formatting for consistency with the other dependencies in our software stack, which use
versioningit.