Add support for long-range dispersion correction, Beutler soft-core, and LambdaSchedule.reverse()#147
Merged
Add support for long-range dispersion correction, Beutler soft-core, and LambdaSchedule.reverse()#147
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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#440 by adding support for the long-range Lennard-Jones dispersion correction, Beutler soft-core for ABFE, and the reversal of lambda schedules using
LambdaSchedule.reverse(). The redundantcoulomb_powersoft-core option has been removed. I've done this in a way that existing config files will still be parsed, with a warning shown to the user. This mechanism allows us to handle option deprecation in a clean way.Closes #78.