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This PR is changing the BIC penalty parameter from natoms 4 nconfs to nconfs in only segments. Including all the atoms and the parameters sampled reduce our ability to identify alt confs in the segment portion of the algorithm.
Pull Request Checklist
devbranch?Exceptions will be made for urgent bugfixes.
dev?If not, please rebase your PR onto the most recent
devtip.Explain to a new user by completing the sentence: 'This PR will: ...'
This PR is changing the BIC penalty parameter from natoms 4 nconfs to nconfs in only segments. Including all the atoms and the parameters sampled reduce our ability to identify alt confs in the segment portion of the algorithm.